Molecule SMILES: CC1CC(O)C(C)(C)O1
Rotational constants A, B, C (GHz): 2.19668, 1.46498, 1.30831
Dipole moment mu (Debye): 2.477
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1167.6296
Zero-point vibrational energy (Hartree): 0.203967
Internal energy at 0 K (Hartree): -425.447486
Internal energy at 298.15 K (Hartree): -425.437431
Enthalpy at 298.15 K (Hartree): -425.436487
Free energy at 298.15 K (Hartree): -425.481851
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -2125.4369889181
Atomization energy at 298.15 K (kcal/mol): -2139.568491598
Atomization enthalpy at 298.15 K (kcal/mol): -2152.609383636
Atomization free energy at 298.15 K (kcal/mol): -1970.74849031