Molecule SMILES: N=C1OC2(CNC12)C=O
Rotational constants A, B, C (GHz): 2.46705, 1.68459, 1.1637
Dipole moment mu (Debye): 4.0043
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1031.7591
Zero-point vibrational energy (Hartree): 0.112133
Internal energy at 0 K (Hartree): -453.904755
Internal energy at 298.15 K (Hartree): -453.897051
Enthalpy at 298.15 K (Hartree): -453.896107
Free energy at 298.15 K (Hartree): -453.937367
Heat capacity at 298.15 K (cal/mol K): 28.501
Atomization energy at 0 K (kcal/mol): -1488.687918893
Atomization energy at 298.15 K (kcal/mol): -1497.185018262
Atomization enthalpy at 298.15 K (kcal/mol): -1505.48194226
Atomization free energy at 298.15 K (kcal/mol): -1385.767030258