Molecule SMILES: CC1(C)CC(O)C1O
Rotational constants A, B, C (GHz): 3.0582, 1.69048, 1.41935
Dipole moment mu (Debye): 1.1737
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 979.6012
Zero-point vibrational energy (Hartree): 0.175315
Internal energy at 0 K (Hartree): -386.132719
Internal energy at 298.15 K (Hartree): -386.123649
Enthalpy at 298.15 K (Hartree): -386.122704
Free energy at 298.15 K (Hartree): -386.16568
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -1832.1085343771
Atomization energy at 298.15 K (kcal/mol): -1844.1918476811
Atomization enthalpy at 298.15 K (kcal/mol): -1855.453751704
Atomization free energy at 298.15 K (kcal/mol): -1699.0370933101