Molecule SMILES: CN1C=NC(CO)C1=O
Rotational constants A, B, C (GHz): 3.29729, 1.20279, 0.93883
Dipole moment mu (Debye): 4.1682
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1229.2282
Zero-point vibrational energy (Hartree): 0.136601
Internal energy at 0 K (Hartree): -455.188362
Internal energy at 298.15 K (Hartree): -455.179541
Enthalpy at 298.15 K (Hartree): -455.178597
Free energy at 298.15 K (Hartree): -455.222429
Heat capacity at 298.15 K (cal/mol K): 31.262
Atomization energy at 0 K (kcal/mol): -1666.311243942
Atomization energy at 298.15 K (kcal/mol): -1675.884521246
Atomization enthalpy at 298.15 K (kcal/mol): -1685.367437254
Atomization free energy at 298.15 K (kcal/mol): -1550.93241913