Molecule SMILES: CN1CC1(C=O)C(C)=O
Rotational constants A, B, C (GHz): 2.38704, 1.44165, 1.04926
Dipole moment mu (Debye): 2.8545
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1176.6161
Zero-point vibrational energy (Hartree): 0.143925
Internal energy at 0 K (Hartree): -439.082193
Internal energy at 298.15 K (Hartree): -439.072434
Enthalpy at 298.15 K (Hartree): -439.07149
Free energy at 298.15 K (Hartree): -439.116987
Heat capacity at 298.15 K (cal/mol K): 34.711
Atomization energy at 0 K (kcal/mol): -1748.2934122651
Atomization energy at 298.15 K (kcal/mol): -1758.16726638
Atomization enthalpy at 298.15 K (kcal/mol): -1768.243178393
Atomization free energy at 298.15 K (kcal/mol): -1626.993412529