Molecule SMILES: CC1(C)C(CO)C1(C)O
Rotational constants A, B, C (GHz): 1.93555, 1.26354, 1.08898
Dipole moment mu (Debye): 1.2003
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1306.4638
Zero-point vibrational energy (Hartree): 0.201923
Internal energy at 0 K (Hartree): -425.412484
Internal energy at 298.15 K (Hartree): -425.40118
Enthalpy at 298.15 K (Hartree): -425.400236
Free energy at 298.15 K (Hartree): -425.44805
Heat capacity at 298.15 K (cal/mol K): 41.928
Atomization energy at 0 K (kcal/mol): -2103.4729189001
Atomization energy at 298.15 K (kcal/mol): -2116.8206628391
Atomization enthalpy at 298.15 K (kcal/mol): -2129.8615548771
Atomization free energy at 298.15 K (kcal/mol): -1949.5380586011