Molecule SMILES: O=C1CC2COC1O2
Rotational constants A, B, C (GHz): 3.7805, 2.2087, 1.96591
Dipole moment mu (Debye): 3.2001
Isotropic polarizability alpha (Bohr^3): 56.22
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 716.0845
Zero-point vibrational energy (Hartree): 0.109097
Internal energy at 0 K (Hartree): -419.692481
Internal energy at 298.15 K (Hartree): -419.686623
Enthalpy at 298.15 K (Hartree): -419.685679
Free energy at 298.15 K (Hartree): -419.722471
Heat capacity at 298.15 K (cal/mol K): 22.873
Atomization energy at 0 K (kcal/mol): -1420.2072342141
Atomization energy at 298.15 K (kcal/mol): -1428.9741624531
Atomization enthalpy at 298.15 K (kcal/mol): -1436.678717955
Atomization free energy at 298.15 K (kcal/mol): -1325.128325552