Molecule SMILES: ON=C1C2C3C4C3N2C14
Rotational constants A, B, C (GHz): 4.78034, 1.33074, 1.26242
Dipole moment mu (Debye): 1.8399
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 984.156
Zero-point vibrational energy (Hartree): 0.113753
Internal energy at 0 K (Hartree): -416.655838
Internal energy at 298.15 K (Hartree): -416.649395
Enthalpy at 298.15 K (Hartree): -416.64845
Free energy at 298.15 K (Hartree): -416.68667
Heat capacity at 298.15 K (cal/mol K): 26.067
Atomization energy at 0 K (kcal/mol): -1469.1661139031
Atomization energy at 298.15 K (kcal/mol): -1478.45512963
Atomization enthalpy at 298.15 K (kcal/mol): -1486.751426119
Atomization free energy at 298.15 K (kcal/mol): -1365.38428292