Molecule SMILES: CC1=CC2CC2(O)C1
Rotational constants A, B, C (GHz): 4.22318, 1.60978, 1.35332
Dipole moment mu (Debye): 1.4421
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 958.9196
Zero-point vibrational energy (Hartree): 0.153575
Internal energy at 0 K (Hartree): -347.805977
Internal energy at 298.15 K (Hartree): -347.798378
Enthalpy at 298.15 K (Hartree): -347.797434
Free energy at 298.15 K (Hartree): -347.837254
Heat capacity at 298.15 K (cal/mol K): 30.12
Atomization energy at 0 K (kcal/mol): -1764.093461376
Atomization energy at 298.15 K (kcal/mol): -1775.3233624401
Atomization enthalpy at 298.15 K (kcal/mol): -1785.399901962
Atomization free energy at 298.15 K (kcal/mol): -1643.592280597