Molecule SMILES: c1coc2c1COCO2
Rotational constants A, B, C (GHz): 3.67706, 1.61882, 1.15967
Dipole moment mu (Debye): 1.7763
Isotropic polarizability alpha (Bohr^3): 66.41
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 987.3713
Zero-point vibrational energy (Hartree): 0.115614
Internal energy at 0 K (Hartree): -457.782005
Internal energy at 298.15 K (Hartree): -457.775486
Enthalpy at 298.15 K (Hartree): -457.774542
Free energy at 298.15 K (Hartree): -457.812955
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1572.5362989821
Atomization energy at 298.15 K (kcal/mol): -1581.7776240251
Atomization enthalpy at 298.15 K (kcal/mol): -1590.074548023
Atomization free energy at 298.15 K (kcal/mol): -1468.9326805551