Molecule SMILES: OC1COC1COC=O
Rotational constants A, B, C (GHz): 3.72278, 0.90807, 0.79755
Dipole moment mu (Debye): 6.5674
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1398.5556
Zero-point vibrational energy (Hartree): 0.134005
Internal energy at 0 K (Hartree): -496.08778
Internal energy at 298.15 K (Hartree): -496.078516
Enthalpy at 298.15 K (Hartree): -496.077572
Free energy at 298.15 K (Hartree): -496.123274
Heat capacity at 298.15 K (cal/mol K): 31.827
Atomization energy at 0 K (kcal/mol): -1627.3943907801
Atomization energy at 298.15 K (kcal/mol): -1636.689681597
Atomization enthalpy at 298.15 K (kcal/mol): -1646.172597605
Atomization free energy at 298.15 K (kcal/mol): -1513.015187805