Molecule SMILES: COC1CC1([NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 3.22781, 1.04478, 0.91851
Dipole moment mu (Debye): 5.2775
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1308.6311
Zero-point vibrational energy (Hartree): 0.14663
Internal energy at 0 K (Hartree): -476.230916
Internal energy at 298.15 K (Hartree): -476.221538
Enthalpy at 298.15 K (Hartree): -476.220594
Free energy at 298.15 K (Hartree): -476.265425
Heat capacity at 298.15 K (cal/mol K): 34.11
Atomization energy at 0 K (kcal/mol): -1704.9425805091
Atomization energy at 298.15 K (kcal/mol): -1715.0548880441
Atomization enthalpy at 298.15 K (kcal/mol): -1725.130800057
Atomization free energy at 298.15 K (kcal/mol): -1583.207717036