Molecule SMILES: CC1CC(C)(O)C1O
Rotational constants A, B, C (GHz): 2.87232, 1.78839, 1.53428
Dipole moment mu (Debye): 1.3355
Isotropic polarizability alpha (Bohr^3): 70.54
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 955.6204
Zero-point vibrational energy (Hartree): 0.175203
Internal energy at 0 K (Hartree): -386.13792
Internal energy at 298.15 K (Hartree): -386.128829
Enthalpy at 298.15 K (Hartree): -386.127884
Free energy at 298.15 K (Hartree): -386.17095
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1835.3722086861
Atomization energy at 298.15 K (kcal/mol): -1847.4423443011
Atomization enthalpy at 298.15 K (kcal/mol): -1858.704248324
Atomization free energy at 298.15 K (kcal/mol): -1702.3440657401