Molecule SMILES: CC1CC(CO)C(C)O1
Rotational constants A, B, C (GHz): 2.39487, 1.16119, 0.87724
Dipole moment mu (Debye): 1.8974
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1409.5734
Zero-point vibrational energy (Hartree): 0.205126
Internal energy at 0 K (Hartree): -425.438758
Internal energy at 298.15 K (Hartree): -425.428692
Enthalpy at 298.15 K (Hartree): -425.427748
Free energy at 298.15 K (Hartree): -425.473894
Heat capacity at 298.15 K (cal/mol K): 37.537
Atomization energy at 0 K (kcal/mol): -2119.9600903661
Atomization energy at 298.15 K (kcal/mol): -2134.0846904471
Atomization enthalpy at 298.15 K (kcal/mol): -2147.1255824851
Atomization free energy at 298.15 K (kcal/mol): -1965.755401197