Molecule SMILES: CC1(C)C([NH3+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.21035, 1.35849, 1.12614
Dipole moment mu (Debye): 6.4186
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1197.0741
Zero-point vibrational energy (Hartree): 0.170633
Internal energy at 0 K (Hartree): -440.316364
Internal energy at 298.15 K (Hartree): -440.306887
Enthalpy at 298.15 K (Hartree): -440.305943
Free energy at 298.15 K (Hartree): -440.350148
Heat capacity at 298.15 K (cal/mol K): 35.899
Atomization energy at 0 K (kcal/mol): -1894.8952023901
Atomization energy at 298.15 K (kcal/mol): -1906.7231195311
Atomization enthalpy at 298.15 K (kcal/mol): -1917.985023554
Atomization free energy at 298.15 K (kcal/mol): -1759.590456792