Molecule SMILES: O=CCCC1CNC1=O
Rotational constants A, B, C (GHz): 3.87423, 0.77353, 0.6793
Dipole moment mu (Debye): 4.967
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1595.6702
Zero-point vibrational energy (Hartree): 0.146573
Internal energy at 0 K (Hartree): -439.116918
Internal energy at 298.15 K (Hartree): -439.107608
Enthalpy at 298.15 K (Hartree): -439.106664
Free energy at 298.15 K (Hartree): -439.152552
Heat capacity at 298.15 K (cal/mol K): 32.314
Atomization energy at 0 K (kcal/mol): -1770.0836622901
Atomization energy at 298.15 K (kcal/mol): -1780.2392679461
Atomization enthalpy at 298.15 K (kcal/mol): -1790.315179959
Atomization free energy at 298.15 K (kcal/mol): -1649.3107701141