Molecule SMILES: CC([NH3+])(C1CC1)C([O-])=O
Rotational constants A, B, C (GHz): 2.43386, 1.25664, 1.16939
Dipole moment mu (Debye): 4.8545
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1186.8042
Zero-point vibrational energy (Hartree): 0.170351
Internal energy at 0 K (Hartree): -440.308418
Internal energy at 298.15 K (Hartree): -440.298928
Enthalpy at 298.15 K (Hartree): -440.297984
Free energy at 298.15 K (Hartree): -440.342757
Heat capacity at 298.15 K (cal/mol K): 35.933
Atomization energy at 0 K (kcal/mol): -1889.9090158761
Atomization energy at 298.15 K (kcal/mol): -1901.7287754001
Atomization enthalpy at 298.15 K (kcal/mol): -1912.990679423
Atomization free energy at 298.15 K (kcal/mol): -1754.9525377731