Molecule SMILES: CC1C(C)(O)CC1(C)O
Rotational constants A, B, C (GHz): 2.22274, 1.33769, 1.22855
Dipole moment mu (Debye): 1.8252
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1211.2845
Zero-point vibrational energy (Hartree): 0.202135
Internal energy at 0 K (Hartree): -425.429869
Internal energy at 298.15 K (Hartree): -425.419279
Enthalpy at 298.15 K (Hartree): -425.418335
Free energy at 298.15 K (Hartree): -425.464046
Heat capacity at 298.15 K (cal/mol K): 41.191
Atomization energy at 0 K (kcal/mol): -2114.3821628651
Atomization energy at 298.15 K (kcal/mol): -2128.1779482301
Atomization enthalpy at 298.15 K (kcal/mol): -2141.2188402681
Atomization free energy at 298.15 K (kcal/mol): -1959.575692565