Molecule SMILES: ON=C1C2C3C2N2C3C12
Rotational constants A, B, C (GHz): 4.21264, 1.45884, 1.26893
Dipole moment mu (Debye): 1.53
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.233
Electronic spatial extent r2 (Bohr^2): 963.5813
Zero-point vibrational energy (Hartree): 0.114053
Internal energy at 0 K (Hartree): -416.696131
Internal energy at 298.15 K (Hartree): -416.689719
Enthalpy at 298.15 K (Hartree): -416.688775
Free energy at 298.15 K (Hartree): -416.726822
Heat capacity at 298.15 K (cal/mol K): 26.248
Atomization energy at 0 K (kcal/mol): -1494.45033404
Atomization energy at 298.15 K (kcal/mol): -1503.7588025461
Atomization enthalpy at 298.15 K (kcal/mol): -1512.055726544
Atomization free energy at 298.15 K (kcal/mol): -1390.580024288