Molecule SMILES: OCCC1(CC=O)CN1
Rotational constants A, B, C (GHz): 2.15387, 0.99743, 0.74876
Dipole moment mu (Debye): 4.5099
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1523.3669
Zero-point vibrational energy (Hartree): 0.168784
Internal energy at 0 K (Hartree): -440.255245
Internal energy at 298.15 K (Hartree): -440.245112
Enthalpy at 298.15 K (Hartree): -440.244168
Free energy at 298.15 K (Hartree): -440.291581
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -1856.5424798191
Atomization energy at 298.15 K (kcal/mol): -1867.9587510561
Atomization enthalpy at 298.15 K (kcal/mol): -1879.220655079
Atomization free energy at 298.15 K (kcal/mol): -1722.839137189