Molecule SMILES: CN1CC1(CC=O)C=O
Rotational constants A, B, C (GHz): 1.83906, 1.58496, 0.9924
Dipole moment mu (Debye): 3.1399
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1212.467
Zero-point vibrational energy (Hartree): 0.144003
Internal energy at 0 K (Hartree): -439.068758
Internal energy at 298.15 K (Hartree): -439.059049
Enthalpy at 298.15 K (Hartree): -439.058105
Free energy at 298.15 K (Hartree): -439.104183
Heat capacity at 298.15 K (cal/mol K): 33.981
Atomization energy at 0 K (kcal/mol): -1739.86282885
Atomization energy at 298.15 K (kcal/mol): -1749.7680584151
Atomization enthalpy at 298.15 K (kcal/mol): -1759.843970428
Atomization free energy at 298.15 K (kcal/mol): -1618.958787293