Molecule SMILES: CC12C=CC3(O)CN1C23
Rotational constants A, B, C (GHz): 3.40034, 1.55761, 1.35165
Dipole moment mu (Debye): 2.2489
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 996.232
Zero-point vibrational energy (Hartree): 0.147377
Internal energy at 0 K (Hartree): -401.903117
Internal energy at 298.15 K (Hartree): -401.895486
Enthalpy at 298.15 K (Hartree): -401.894542
Free energy at 298.15 K (Hartree): -401.934463
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1772.5974633441
Atomization energy at 298.15 K (kcal/mol): -1783.8072841201
Atomization enthalpy at 298.15 K (kcal/mol): -1793.883196133
Atomization free energy at 298.15 K (kcal/mol): -1649.3898362481