Molecule SMILES: O=CCC1N2CC2C1=O
Rotational constants A, B, C (GHz): 3.25618, 1.08311, 0.89168
Dipole moment mu (Debye): 1.241
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1258.1058
Zero-point vibrational energy (Hartree): 0.122578
Internal energy at 0 K (Hartree): -437.85744
Internal energy at 298.15 K (Hartree): -437.849197
Enthalpy at 298.15 K (Hartree): -437.848253
Free energy at 298.15 K (Hartree): -437.891475
Heat capacity at 298.15 K (cal/mol K): 29.57
Atomization energy at 0 K (kcal/mol): -1607.601501902
Atomization energy at 298.15 K (kcal/mol): -1616.649554173
Atomization enthalpy at 298.15 K (kcal/mol): -1625.539474176
Atomization free energy at 298.15 K (kcal/mol): -1499.1961846071