Molecule SMILES: CC1(CC1)C([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.41449, 1.37129, 1.06962
Dipole moment mu (Debye): 5.1603
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1196.4495
Zero-point vibrational energy (Hartree): 0.170592
Internal energy at 0 K (Hartree): -440.307966
Internal energy at 298.15 K (Hartree): -440.298466
Enthalpy at 298.15 K (Hartree): -440.297522
Free energy at 298.15 K (Hartree): -440.343312
Heat capacity at 298.15 K (cal/mol K): 35.544
Atomization energy at 0 K (kcal/mol): -1889.6253818081
Atomization energy at 298.15 K (kcal/mol): -1901.4388662421
Atomization enthalpy at 298.15 K (kcal/mol): -1912.700770265
Atomization free energy at 298.15 K (kcal/mol): -1755.3008052681