Molecule SMILES: CC1=CC2CC3C1C23O
Rotational constants A, B, C (GHz): 2.84081, 1.4998, 1.33261
Dipole moment mu (Debye): 1.0651
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1057.0213
Zero-point vibrational energy (Hartree): 0.159783
Internal energy at 0 K (Hartree): -385.865566
Internal energy at 298.15 K (Hartree): -385.857782
Enthalpy at 298.15 K (Hartree): -385.856837
Free energy at 298.15 K (Hartree): -385.897292
Heat capacity at 298.15 K (cal/mol K): 31.646
Atomization energy at 0 K (kcal/mol): -1897.6380442291
Atomization energy at 298.15 K (kcal/mol): -1909.6410363811
Atomization enthalpy at 298.15 K (kcal/mol): -1920.30931689
Atomization free energy at 298.15 K (kcal/mol): -1768.2914965861