Molecule SMILES: CC1=CC2CC(O)C2C1
Rotational constants A, B, C (GHz): 2.78111, 1.38309, 1.22369
Dipole moment mu (Debye): 1.5584
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1141.0171
Zero-point vibrational energy (Hartree): 0.183759
Internal energy at 0 K (Hartree): -387.098912
Internal energy at 298.15 K (Hartree): -387.09058
Enthalpy at 298.15 K (Hartree): -387.089636
Free energy at 298.15 K (Hartree): -387.131625
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -2043.722139429
Atomization energy at 298.15 K (kcal/mol): -2057.1583621371
Atomization enthalpy at 298.15 K (kcal/mol): -2069.013262165
Atomization free energy at 298.15 K (kcal/mol): -1901.6239813971