Molecule SMILES: OC1C2C=CC3CN3C12
Rotational constants A, B, C (GHz): 2.50665, 1.89911, 1.59072
Dipole moment mu (Debye): 1.6892
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 923.512
Zero-point vibrational energy (Hartree): 0.149761
Internal energy at 0 K (Hartree): -401.900657
Internal energy at 298.15 K (Hartree): -401.893468
Enthalpy at 298.15 K (Hartree): -401.892524
Free energy at 298.15 K (Hartree): -401.931867
Heat capacity at 298.15 K (cal/mol K): 29.536
Atomization energy at 0 K (kcal/mol): -1771.0537912041
Atomization energy at 298.15 K (kcal/mol): -1782.540970958
Atomization enthalpy at 298.15 K (kcal/mol): -1792.616882971
Atomization free energy at 298.15 K (kcal/mol): -1647.7608228841