Molecule SMILES: CC1CC(C)C1(O)CO
Rotational constants A, B, C (GHz): 1.97901, 1.47964, 1.07808
Dipole moment mu (Debye): 2.2849
Isotropic polarizability alpha (Bohr^3): 81.89
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 1262.1018
Zero-point vibrational energy (Hartree): 0.203726
Internal energy at 0 K (Hartree): -425.422646
Internal energy at 298.15 K (Hartree): -425.412152
Enthalpy at 298.15 K (Hartree): -425.411208
Free energy at 298.15 K (Hartree): -425.457562
Heat capacity at 298.15 K (cal/mol K): 39.582
Atomization energy at 0 K (kcal/mol): -2109.8496653581
Atomization energy at 298.15 K (kcal/mol): -2123.7056915871
Atomization enthalpy at 298.15 K (kcal/mol): -2136.746583625
Atomization free energy at 298.15 K (kcal/mol): -1955.5069242091