Molecule SMILES: N=C1N=NOC=CC1=O
Rotational constants A, B, C (GHz): 3.70107, 0.7741, 0.6402
Dipole moment mu (Debye): 4.5424
Isotropic polarizability alpha (Bohr^3): 61.68
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1678
Electronic spatial extent r2 (Bohr^2): 1561.7812
Zero-point vibrational energy (Hartree): 0.073764
Internal energy at 0 K (Hartree): -468.863742
Internal energy at 298.15 K (Hartree): -468.854114
Enthalpy at 298.15 K (Hartree): -468.85317
Free energy at 298.15 K (Hartree): -468.903523
Heat capacity at 298.15 K (cal/mol K): 29.528
Atomization energy at 0 K (kcal/mol): -1314.690340846
Atomization energy at 298.15 K (kcal/mol): -1319.313827158
Atomization enthalpy at 298.15 K (kcal/mol): -1325.831763141
Atomization free energy at 298.15 K (kcal/mol): -1236.016399971