Molecule SMILES: OC1C=CC2=C1C=CO2
Rotational constants A, B, C (GHz): 3.32362, 1.58386, 1.12013
Dipole moment mu (Debye): 0.8179
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.1677
Electronic spatial extent r2 (Bohr^2): 1020.9762
Zero-point vibrational energy (Hartree): 0.114491
Internal energy at 0 K (Hartree): -420.642513
Internal energy at 298.15 K (Hartree): -420.635596
Enthalpy at 298.15 K (Hartree): -420.634651
Free energy at 298.15 K (Hartree): -420.673795
Heat capacity at 298.15 K (cal/mol K): 27.281
Atomization energy at 0 K (kcal/mol): -1621.6796663171
Atomization energy at 298.15 K (kcal/mol): -1630.6718702871
Atomization enthalpy at 298.15 K (kcal/mol): -1638.968166776
Atomization free energy at 298.15 K (kcal/mol): -1518.54040455