Molecule SMILES: c1nc(=O)[nH]nn1
Rotational constants A, B, C (GHz): 6.30373, 2.98785, 2.02706
Dipole moment mu (Debye): 1.7883
Isotropic polarizability alpha (Bohr^3): 46.67
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 554.5055
Zero-point vibrational energy (Hartree): 0.05722
Internal energy at 0 K (Hartree): -371.546126
Internal energy at 298.15 K (Hartree): -371.5411
Enthalpy at 298.15 K (Hartree): -371.540156
Free energy at 298.15 K (Hartree): -371.575153
Heat capacity at 298.15 K (cal/mol K): 17.665
Atomization energy at 0 K (kcal/mol): -911.151225617
Atomization energy at 298.15 K (kcal/mol): -915.995595097
Atomization enthalpy at 298.15 K (kcal/mol): -920.735798083
Atomization free energy at 298.15 K (kcal/mol): -850.616687405