Molecule SMILES: CC12COCC1OC2=O
Rotational constants A, B, C (GHz): 2.40519, 1.71137, 1.45613
Dipole moment mu (Debye): 4.335
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 976.9843
Zero-point vibrational energy (Hartree): 0.136733
Internal energy at 0 K (Hartree): -458.998535
Internal energy at 298.15 K (Hartree): -458.990837
Enthalpy at 298.15 K (Hartree): -458.989893
Free energy at 298.15 K (Hartree): -459.030656
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1708.0682028381
Atomization energy at 298.15 K (kcal/mol): -1718.346800258
Atomization enthalpy at 298.15 K (kcal/mol): -1727.829716266
Atomization free energy at 298.15 K (kcal/mol): -1591.8284356781