Molecule SMILES: CC1=CC2(O)CC2(C)C1
Rotational constants A, B, C (GHz): 2.72046, 1.366, 1.09254
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 84.98
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1210.1753
Zero-point vibrational energy (Hartree): 0.181042
Internal energy at 0 K (Hartree): -387.098924
Internal energy at 298.15 K (Hartree): -387.089625
Enthalpy at 298.15 K (Hartree): -387.088681
Free energy at 298.15 K (Hartree): -387.132119
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2043.7296695371
Atomization energy at 298.15 K (kcal/mol): -2056.5590910421
Atomization enthalpy at 298.15 K (kcal/mol): -2068.41399107
Atomization free energy at 298.15 K (kcal/mol): -1901.933970843