Molecule SMILES: N=C1OCC2(NC12)C=O
Rotational constants A, B, C (GHz): 3.67587, 1.22385, 1.09342
Dipole moment mu (Debye): 1.6207
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1092.6904
Zero-point vibrational energy (Hartree): 0.113368
Internal energy at 0 K (Hartree): -453.940479
Internal energy at 298.15 K (Hartree): -453.932982
Enthalpy at 298.15 K (Hartree): -453.932038
Free energy at 298.15 K (Hartree): -453.972767
Heat capacity at 298.15 K (cal/mol K): 27.92
Atomization energy at 0 K (kcal/mol): -1511.105050409
Atomization energy at 298.15 K (kcal/mol): -1519.732044141
Atomization enthalpy at 298.15 K (kcal/mol): -1528.028968139
Atomization free energy at 298.15 K (kcal/mol): -1407.980848858