Molecule SMILES: OC1CC1NC(=N)C=O
Rotational constants A, B, C (GHz): 3.95367, 0.82949, 0.72068
Dipole moment mu (Debye): 4.6363
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1597
Electronic spatial extent r2 (Bohr^2): 1515.0734
Zero-point vibrational energy (Hartree): 0.134254
Internal energy at 0 K (Hartree): -455.12774
Internal energy at 298.15 K (Hartree): -455.118323
Enthalpy at 298.15 K (Hartree): -455.117379
Free energy at 298.15 K (Hartree): -455.16315
Heat capacity at 298.15 K (cal/mol K): 33.649
Atomization energy at 0 K (kcal/mol): -1628.2703933441
Atomization energy at 298.15 K (kcal/mol): -1637.469675284
Atomization enthalpy at 298.15 K (kcal/mol): -1646.952591292
Atomization free energy at 298.15 K (kcal/mol): -1513.734313119