Molecule SMILES: ON=C1C2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.74255, 1.33229, 1.26624
Dipole moment mu (Debye): 1.8984
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 982.0991
Zero-point vibrational energy (Hartree): 0.113637
Internal energy at 0 K (Hartree): -416.659308
Internal energy at 298.15 K (Hartree): -416.652848
Enthalpy at 298.15 K (Hartree): -416.651904
Free energy at 298.15 K (Hartree): -416.690159
Heat capacity at 298.15 K (cal/mol K): 26.115
Atomization energy at 0 K (kcal/mol): -1471.3435701331
Atomization energy at 298.15 K (kcal/mol): -1480.6219182071
Atomization enthalpy at 298.15 K (kcal/mol): -1488.918842205
Atomization free energy at 298.15 K (kcal/mol): -1367.573661821