Molecule SMILES: O=CC1=CC2(CO2)CC1
Rotational constants A, B, C (GHz): 4.59339, 0.96686, 0.85379
Dipole moment mu (Debye): 2.5891
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1893
Electronic spatial extent r2 (Bohr^2): 1318.1226
Zero-point vibrational energy (Hartree): 0.135543
Internal energy at 0 K (Hartree): -421.834051
Internal energy at 298.15 K (Hartree): -421.825989
Enthalpy at 298.15 K (Hartree): -421.825045
Free energy at 298.15 K (Hartree): -421.867244
Heat capacity at 298.15 K (cal/mol K): 29.877
Atomization energy at 0 K (kcal/mol): -1741.5288652451
Atomization energy at 298.15 K (kcal/mol): -1751.5796768981
Atomization enthalpy at 298.15 K (kcal/mol): -1761.062592906
Atomization free energy at 298.15 K (kcal/mol): -1626.2178114051