Molecule SMILES: O=CN1N=NC=CC1=O
Rotational constants A, B, C (GHz): 2.80324, 1.71578, 1.06434
Dipole moment mu (Debye): 3.6118
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.1148
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1007.4177
Zero-point vibrational energy (Hartree): 0.077534
Internal energy at 0 K (Hartree): -468.811793
Internal energy at 298.15 K (Hartree): -468.804672
Enthalpy at 298.15 K (Hartree): -468.803728
Free energy at 298.15 K (Hartree): -468.843874
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1282.091875805
Atomization energy at 298.15 K (kcal/mol): -1288.28852718
Atomization enthalpy at 298.15 K (kcal/mol): -1294.806463163
Atomization free energy at 298.15 K (kcal/mol): -1198.5861156301