Molecule SMILES: O=CC1CC(=O)CCN1
Rotational constants A, B, C (GHz): 3.09252, 1.16636, 0.92285
Dipole moment mu (Debye): 0.644
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1241.2056
Zero-point vibrational energy (Hartree): 0.148178
Internal energy at 0 K (Hartree): -439.115428
Internal energy at 298.15 K (Hartree): -439.107063
Enthalpy at 298.15 K (Hartree): -439.106119
Free energy at 298.15 K (Hartree): -439.148856
Heat capacity at 298.15 K (cal/mol K): 31.123
Atomization energy at 0 K (kcal/mol): -1769.1486738801
Atomization energy at 298.15 K (kcal/mol): -1779.8972755411
Atomization enthalpy at 298.15 K (kcal/mol): -1789.973187554
Atomization free energy at 298.15 K (kcal/mol): -1646.9914968501