Molecule SMILES: CC1(O)C2COC1C2=O
Rotational constants A, B, C (GHz): 2.41555, 1.89835, 1.37507
Dipole moment mu (Debye): 3.3179
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 964.0529
Zero-point vibrational energy (Hartree): 0.134909
Internal energy at 0 K (Hartree): -458.941198
Internal energy at 298.15 K (Hartree): -458.93321
Enthalpy at 298.15 K (Hartree): -458.932266
Free energy at 298.15 K (Hartree): -458.973165
Heat capacity at 298.15 K (cal/mol K): 31.268
Atomization energy at 0 K (kcal/mol): -1672.0887193051
Atomization energy at 298.15 K (kcal/mol): -1682.185339115
Atomization enthalpy at 298.15 K (kcal/mol): -1691.668255123
Atomization free energy at 298.15 K (kcal/mol): -1555.7523157591