Molecule SMILES: O=CC12COC1COC2
Rotational constants A, B, C (GHz): 2.34607, 1.73205, 1.23521
Dipole moment mu (Debye): 1.9066
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1023.3487
Zero-point vibrational energy (Hartree): 0.136392
Internal energy at 0 K (Hartree): -458.945536
Internal energy at 298.15 K (Hartree): -458.937813
Enthalpy at 298.15 K (Hartree): -458.936869
Free energy at 298.15 K (Hartree): -458.978406
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1674.8108533471
Atomization energy at 298.15 K (kcal/mol): -1685.073763042
Atomization enthalpy at 298.15 K (kcal/mol): -1694.55667905
Atomization free energy at 298.15 K (kcal/mol): -1559.041090428