Molecule SMILES: OC1C2CC(O)C=CC12
Rotational constants A, B, C (GHz): 2.83074, 1.33366, 1.20466
Dipole moment mu (Debye): 2.7181
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1107.1418
Zero-point vibrational energy (Hartree): 0.160301
Internal energy at 0 K (Hartree): -423.012312
Internal energy at 298.15 K (Hartree): -423.004123
Enthalpy at 298.15 K (Hartree): -423.003178
Free energy at 298.15 K (Hartree): -423.044883
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1853.0466271801
Atomization energy at 298.15 K (kcal/mol): -1864.7948506781
Atomization enthalpy at 298.15 K (kcal/mol): -1875.463131187
Atomization free energy at 298.15 K (kcal/mol): -1723.9743009701