Molecule SMILES: OC1C2CC1N(C2)C=O
Rotational constants A, B, C (GHz): 4.09632, 1.09895, 1.04827
Dipole moment mu (Debye): 3.8231
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1171.9802
Zero-point vibrational energy (Hartree): 0.14917
Internal energy at 0 K (Hartree): -439.083595
Internal energy at 298.15 K (Hartree): -439.075796
Enthalpy at 298.15 K (Hartree): -439.074852
Free energy at 298.15 K (Hartree): -439.116876
Heat capacity at 298.15 K (cal/mol K): 29.997
Atomization energy at 0 K (kcal/mol): -1749.173179883
Atomization energy at 298.15 K (kcal/mol): -1760.2769516381
Atomization enthalpy at 298.15 K (kcal/mol): -1770.352863651
Atomization free energy at 298.15 K (kcal/mol): -1626.92375903