Molecule SMILES: CC1=CC2(CC2)C(O)C1
Rotational constants A, B, C (GHz): 2.57269, 1.35359, 1.04237
Dipole moment mu (Debye): 1.5487
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1240.6724
Zero-point vibrational energy (Hartree): 0.182158
Internal energy at 0 K (Hartree): -387.097001
Internal energy at 298.15 K (Hartree): -387.087957
Enthalpy at 298.15 K (Hartree): -387.087012
Free energy at 298.15 K (Hartree): -387.130613
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -2042.52296973
Atomization energy at 298.15 K (kcal/mol): -2055.5124060301
Atomization enthalpy at 298.15 K (kcal/mol): -2067.366678549
Atomization free energy at 298.15 K (kcal/mol): -1900.9889422891