Molecule SMILES: OC1CCNC=C1C=O
Rotational constants A, B, C (GHz): 2.88524, 1.38171, 0.97186
Dipole moment mu (Debye): 6.4567
Isotropic polarizability alpha (Bohr^3): 79.78
HOMO energy (Hartree): -0.2159
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1179.344
Zero-point vibrational energy (Hartree): 0.149746
Internal energy at 0 K (Hartree): -439.121448
Internal energy at 298.15 K (Hartree): -439.113281
Enthalpy at 298.15 K (Hartree): -439.112336
Free energy at 298.15 K (Hartree): -439.154131
Heat capacity at 298.15 K (cal/mol K): 31.311
Atomization energy at 0 K (kcal/mol): -1772.92627806
Atomization energy at 298.15 K (kcal/mol): -1783.799126503
Atomization enthalpy at 298.15 K (kcal/mol): -1793.874411007
Atomization free energy at 298.15 K (kcal/mol): -1650.3016068251