Molecule SMILES: O=C1C=CC2COC1O2
Rotational constants A, B, C (GHz): 2.93925, 1.85047, 1.48977
Dipole moment mu (Debye): 4.2009
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0639
HOMO-LUMO gap (Hartree): 0.1719
Electronic spatial extent r2 (Bohr^2): 886.5558
Zero-point vibrational energy (Hartree): 0.114842
Internal energy at 0 K (Hartree): -457.783084
Internal energy at 298.15 K (Hartree): -457.776547
Enthalpy at 298.15 K (Hartree): -457.775603
Free energy at 298.15 K (Hartree): -457.814008
Heat capacity at 298.15 K (cal/mol K): 25.704
Atomization energy at 0 K (kcal/mol): -1573.2133811931
Atomization energy at 298.15 K (kcal/mol): -1582.4434110741
Atomization enthalpy at 298.15 K (kcal/mol): -1590.740335072
Atomization free energy at 298.15 K (kcal/mol): -1469.593447532