Molecule SMILES: CC1=CC(O)C2CC2C1
Rotational constants A, B, C (GHz): 2.36396, 1.52233, 1.05547
Dipole moment mu (Debye): 1.9732
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1202.4388
Zero-point vibrational energy (Hartree): 0.183607
Internal energy at 0 K (Hartree): -387.099344
Internal energy at 298.15 K (Hartree): -387.090732
Enthalpy at 298.15 K (Hartree): -387.089788
Free energy at 298.15 K (Hartree): -387.132187
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -2043.993223317
Atomization energy at 298.15 K (kcal/mol): -2057.2537435051
Atomization enthalpy at 298.15 K (kcal/mol): -2069.108643533
Atomization free energy at 298.15 K (kcal/mol): -1901.976641455