Molecule SMILES: CC1CC(C)(CO)C1
Rotational constants A, B, C (GHz): 3.63631, 1.2534, 1.14746
Dipole moment mu (Debye): 1.5253
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3221
Electronic spatial extent r2 (Bohr^2): 1169.9286
Zero-point vibrational energy (Hartree): 0.198982
Internal energy at 0 K (Hartree): -350.200217
Internal energy at 298.15 K (Hartree): -350.190833
Enthalpy at 298.15 K (Hartree): -350.189889
Free energy at 298.15 K (Hartree): -350.233907
Heat capacity at 298.15 K (cal/mol K): 35.421
Atomization energy at 0 K (kcal/mol): -2010.7973697081
Atomization energy at 298.15 K (kcal/mol): -2024.4613781831
Atomization enthalpy at 298.15 K (kcal/mol): -2036.909901725
Atomization free energy at 298.15 K (kcal/mol): -1865.068444602