Molecule SMILES: N=C1NC2C(OC12)C=O
Rotational constants A, B, C (GHz): 5.04679, 1.08334, 0.97981
Dipole moment mu (Debye): 5.0573
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1159.2139
Zero-point vibrational energy (Hartree): 0.112044
Internal energy at 0 K (Hartree): -453.902585
Internal energy at 298.15 K (Hartree): -453.894873
Enthalpy at 298.15 K (Hartree): -453.893928
Free energy at 298.15 K (Hartree): -453.93544
Heat capacity at 298.15 K (cal/mol K): 28.231
Atomization energy at 0 K (kcal/mol): -1487.326224363
Atomization energy at 298.15 K (kcal/mol): -1495.81830366
Atomization enthalpy at 298.15 K (kcal/mol): -1504.114600149
Atomization free energy at 298.15 K (kcal/mol): -1384.557820415