Molecule SMILES: CC1=CN=C(O)C(=N)N1
Rotational constants A, B, C (GHz): 3.16635, 1.40816, 0.98065
Dipole moment mu (Debye): 2.5978
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1617
Electronic spatial extent r2 (Bohr^2): 1157.0735
Zero-point vibrational energy (Hartree): 0.12641
Internal energy at 0 K (Hartree): -434.122502
Internal energy at 298.15 K (Hartree): -434.11455
Enthalpy at 298.15 K (Hartree): -434.113605
Free energy at 298.15 K (Hartree): -434.154836
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1613.055182621
Atomization energy at 298.15 K (kcal/mol): -1622.2852125021
Atomization enthalpy at 298.15 K (kcal/mol): -1631.174504996
Atomization free energy at 298.15 K (kcal/mol): -1503.222282351