Molecule SMILES: CC1CC(C)C(O)C1O
Rotational constants A, B, C (GHz): 2.33977, 1.39303, 1.07108
Dipole moment mu (Debye): 2.3531
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0458
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1244.1382
Zero-point vibrational energy (Hartree): 0.205753
Internal energy at 0 K (Hartree): -425.444282
Internal energy at 298.15 K (Hartree): -425.434459
Enthalpy at 298.15 K (Hartree): -425.433514
Free energy at 298.15 K (Hartree): -425.478877
Heat capacity at 298.15 K (cal/mol K): 37.902
Atomization energy at 0 K (kcal/mol): -2123.4264500821
Atomization energy at 298.15 K (kcal/mol): -2137.7035348501
Atomization enthalpy at 298.15 K (kcal/mol): -2150.743799379
Atomization free energy at 298.15 K (kcal/mol): -1968.8822785441