Molecule SMILES: O=CC12CC=C3CN1C23
Rotational constants A, B, C (GHz): 3.7154, 1.51923, 1.22884
Dipole moment mu (Debye): 2.4051
Isotropic polarizability alpha (Bohr^3): 76.79
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): -0.0552
HOMO-LUMO gap (Hartree): 0.167
Electronic spatial extent r2 (Bohr^2): 987.4645
Zero-point vibrational energy (Hartree): 0.12383
Internal energy at 0 K (Hartree): -400.631032
Internal energy at 298.15 K (Hartree): -400.623904
Enthalpy at 298.15 K (Hartree): -400.62296
Free energy at 298.15 K (Hartree): -400.662478
Heat capacity at 298.15 K (cal/mol K): 27.906
Atomization energy at 0 K (kcal/mol): -1602.2042969931
Atomization energy at 298.15 K (kcal/mol): -1611.9526493081
Atomization enthalpy at 298.15 K (kcal/mol): -1620.842569311
Atomization free energy at 298.15 K (kcal/mol): -1492.430382569