Molecule SMILES: O=C1C=CC2=C1ON=N2
Rotational constants A, B, C (GHz): 3.56827, 1.3435, 0.97602
Dipole moment mu (Debye): 4.8347
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.1026
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 1066.822
Zero-point vibrational energy (Hartree): 0.065373
Internal energy at 0 K (Hartree): -451.557892
Internal energy at 298.15 K (Hartree): -451.550661
Enthalpy at 298.15 K (Hartree): -451.549717
Free energy at 298.15 K (Hartree): -451.590015
Heat capacity at 298.15 K (cal/mol K): 25.853
Atomization energy at 0 K (kcal/mol): -1271.7135044541
Atomization energy at 298.15 K (kcal/mol): -1276.953204604
Atomization enthalpy at 298.15 K (kcal/mol): -1282.878144582
Atomization free energy at 298.15 K (kcal/mol): -1195.2276874621