Molecule SMILES: c1coc2c1C=CCO2
Rotational constants A, B, C (GHz): 3.75173, 1.65894, 1.17113
Dipole moment mu (Debye): 1.4719
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.1854
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 984.8031
Zero-point vibrational energy (Hartree): 0.115233
Internal energy at 0 K (Hartree): -420.655321
Internal energy at 298.15 K (Hartree): -420.648771
Enthalpy at 298.15 K (Hartree): -420.647827
Free energy at 298.15 K (Hartree): -420.686208
Heat capacity at 298.15 K (cal/mol K): 26.036
Atomization energy at 0 K (kcal/mol): -1629.7168015891
Atomization energy at 298.15 K (kcal/mol): -1638.9393013621
Atomization enthalpy at 298.15 K (kcal/mol): -1647.23622536
Atomization free energy at 298.15 K (kcal/mol): -1526.3296737671