Molecule SMILES: CC1(C)CC1C(O)CO
Rotational constants A, B, C (GHz): 3.17832, 0.86982, 0.80606
Dipole moment mu (Debye): 2.6034
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1546.7057
Zero-point vibrational energy (Hartree): 0.203402
Internal energy at 0 K (Hartree): -425.41522
Internal energy at 298.15 K (Hartree): -425.404488
Enthalpy at 298.15 K (Hartree): -425.403544
Free energy at 298.15 K (Hartree): -425.450859
Heat capacity at 298.15 K (cal/mol K): 40.074
Atomization energy at 0 K (kcal/mol): -2105.189783524
Atomization energy at 298.15 K (kcal/mol): -2118.8964626111
Atomization enthalpy at 298.15 K (kcal/mol): -2131.9373546491
Atomization free energy at 298.15 K (kcal/mol): -1951.3007313821