Molecule SMILES: OCC12CN1CCC2=O
Rotational constants A, B, C (GHz): 2.68558, 1.57874, 1.14598
Dipole moment mu (Debye): 3.2668
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1079.7058
Zero-point vibrational energy (Hartree): 0.148501
Internal energy at 0 K (Hartree): -439.083091
Internal energy at 298.15 K (Hartree): -439.075027
Enthalpy at 298.15 K (Hartree): -439.074082
Free energy at 298.15 K (Hartree): -439.115718
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1748.8569153471
Atomization energy at 298.15 K (kcal/mol): -1759.794397217
Atomization enthalpy at 298.15 K (kcal/mol): -1769.869681721
Atomization free energy at 298.15 K (kcal/mol): -1626.1971036081