Molecule SMILES: CC1C2(O)CC=CC12C
Rotational constants A, B, C (GHz): 1.83936, 1.66008, 1.63584
Dipole moment mu (Debye): 1.3309
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1072.6
Zero-point vibrational energy (Hartree): 0.181296
Internal energy at 0 K (Hartree): -387.093197
Internal energy at 298.15 K (Hartree): -387.08394
Enthalpy at 298.15 K (Hartree): -387.082996
Free energy at 298.15 K (Hartree): -387.12622
Heat capacity at 298.15 K (cal/mol K): 36.098
Atomization energy at 0 K (kcal/mol): -2040.135925494
Atomization energy at 298.15 K (kcal/mol): -2052.991702377
Atomization enthalpy at 298.15 K (kcal/mol): -2064.846602405
Atomization free energy at 298.15 K (kcal/mol): -1898.232295252