Molecule SMILES: CC(CO)C1CC(C)O1
Rotational constants A, B, C (GHz): 3.03372, 0.88594, 0.77921
Dipole moment mu (Debye): 0.9032
Isotropic polarizability alpha (Bohr^3): 82.49
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1574.5807
Zero-point vibrational energy (Hartree): 0.203953
Internal energy at 0 K (Hartree): -425.415906
Internal energy at 298.15 K (Hartree): -425.405406
Enthalpy at 298.15 K (Hartree): -425.404461
Free energy at 298.15 K (Hartree): -425.451808
Heat capacity at 298.15 K (cal/mol K): 38.31
Atomization energy at 0 K (kcal/mol): -2105.6202546981
Atomization energy at 298.15 K (kcal/mol): -2119.4725158731
Atomization enthalpy at 298.15 K (kcal/mol): -2132.512780402
Atomization free energy at 298.15 K (kcal/mol): -1951.8962374231