Molecule SMILES: O=CC12OC1COC2=O
Rotational constants A, B, C (GHz): 2.63156, 1.7204, 1.22704
Dipole moment mu (Debye): 5.4259
Isotropic polarizability alpha (Bohr^3): 59.3
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 967.2342
Zero-point vibrational energy (Hartree): 0.088093
Internal energy at 0 K (Hartree): -493.714719
Internal energy at 298.15 K (Hartree): -493.707354
Enthalpy at 298.15 K (Hartree): -493.70641
Free energy at 298.15 K (Hartree): -493.746989
Heat capacity at 298.15 K (cal/mol K): 26.427
Atomization energy at 0 K (kcal/mol): -1393.9804955591
Atomization energy at 298.15 K (kcal/mol): -1400.913214991
Atomization enthalpy at 298.15 K (kcal/mol): -1408.024146979
Atomization free energy at 298.15 K (kcal/mol): -1304.3201271121