Molecule SMILES: N=C1N=NOC=C1C=O
Rotational constants A, B, C (GHz): 2.6391, 0.81761, 0.67669
Dipole moment mu (Debye): 3.9805
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1544.3307
Zero-point vibrational energy (Hartree): 0.070151
Internal energy at 0 K (Hartree): -468.851331
Internal energy at 298.15 K (Hartree): -468.840202
Enthalpy at 298.15 K (Hartree): -468.839258
Free energy at 298.15 K (Hartree): -468.892368
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1306.902326647
Atomization energy at 298.15 K (kcal/mol): -1310.58392195
Atomization enthalpy at 298.15 K (kcal/mol): -1317.101857933
Atomization free energy at 298.15 K (kcal/mol): -1229.016537076