Molecule SMILES: ON=C1C2C3N4C3C1C24
Rotational constants A, B, C (GHz): 4.79614, 1.31541, 1.2431
Dipole moment mu (Debye): 0.9387
Isotropic polarizability alpha (Bohr^3): 70.88
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 989.3396
Zero-point vibrational energy (Hartree): 0.113921
Internal energy at 0 K (Hartree): -416.664392
Internal energy at 298.15 K (Hartree): -416.657961
Enthalpy at 298.15 K (Hartree): -416.657017
Free energy at 298.15 K (Hartree): -416.695252
Heat capacity at 298.15 K (cal/mol K): 25.949
Atomization energy at 0 K (kcal/mol): -1474.533825889
Atomization energy at 298.15 K (kcal/mol): -1483.830371724
Atomization enthalpy at 298.15 K (kcal/mol): -1492.127295722
Atomization free energy at 298.15 K (kcal/mol): -1370.769565158