Molecule SMILES: CC1OC2OC1CC2=O
Rotational constants A, B, C (GHz): 2.70317, 1.59453, 1.49209
Dipole moment mu (Debye): 3.3046
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 966.8032
Zero-point vibrational energy (Hartree): 0.136878
Internal energy at 0 K (Hartree): -458.986333
Internal energy at 298.15 K (Hartree): -458.979032
Enthalpy at 298.15 K (Hartree): -458.978088
Free energy at 298.15 K (Hartree): -459.018076
Heat capacity at 298.15 K (cal/mol K): 28.663
Atomization energy at 0 K (kcal/mol): -1700.4113380201
Atomization energy at 298.15 K (kcal/mol): -1710.9390565131
Atomization enthalpy at 298.15 K (kcal/mol): -1720.4219725211
Atomization free energy at 298.15 K (kcal/mol): -1583.934372458