Molecule SMILES: O=CC12CC3C=CC1N23
Rotational constants A, B, C (GHz): 4.15381, 1.3699, 1.23392
Dipole moment mu (Debye): 3.0529
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1005.9938
Zero-point vibrational energy (Hartree): 0.1254
Internal energy at 0 K (Hartree): -400.716094
Internal energy at 298.15 K (Hartree): -400.709222
Enthalpy at 298.15 K (Hartree): -400.708278
Free energy at 298.15 K (Hartree): -400.747432
Heat capacity at 298.15 K (cal/mol K): 27.062
Atomization energy at 0 K (kcal/mol): -1655.5814675511
Atomization energy at 298.15 K (kcal/mol): -1665.4904621701
Atomization enthalpy at 298.15 K (kcal/mol): -1674.380382173
Atomization free energy at 298.15 K (kcal/mol): -1545.7397821551