Molecule SMILES: CN1CC2(O)CC1C2=O
Rotational constants A, B, C (GHz): 2.68886, 1.53771, 1.25939
Dipole moment mu (Debye): 4.4839
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1052.7233
Zero-point vibrational energy (Hartree): 0.14699
Internal energy at 0 K (Hartree): -439.056363
Internal energy at 298.15 K (Hartree): -439.048082
Enthalpy at 298.15 K (Hartree): -439.047138
Free energy at 298.15 K (Hartree): -439.08875
Heat capacity at 298.15 K (cal/mol K): 32.043
Atomization energy at 0 K (kcal/mol): -1732.084854795
Atomization energy at 298.15 K (kcal/mol): -1742.886167212
Atomization enthalpy at 298.15 K (kcal/mol): -1752.962079225
Atomization free energy at 298.15 K (kcal/mol): -1609.274440896