Molecule SMILES: CC(CO)C1OC2CC12
Rotational constants A, B, C (GHz): 3.20902, 1.03373, 0.87997
Dipole moment mu (Debye): 2.7384
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1370.6894
Zero-point vibrational energy (Hartree): 0.181132
Internal energy at 0 K (Hartree): -424.175694
Internal energy at 298.15 K (Hartree): -424.16627
Enthalpy at 298.15 K (Hartree): -424.165325
Free energy at 298.15 K (Hartree): -424.210239
Heat capacity at 298.15 K (cal/mol K): 35.167
Atomization energy at 0 K (kcal/mol): -1955.2276827041
Atomization energy at 298.15 K (kcal/mol): -1967.978038075
Atomization enthalpy at 298.15 K (kcal/mol): -1979.832310594
Atomization free energy at 298.15 K (kcal/mol): -1814.023097488