Molecule SMILES: O=C1C=CCC2CC1O2
Rotational constants A, B, C (GHz): 2.67728, 1.81409, 1.29754
Dipole moment mu (Debye): 3.9786
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 981.2546
Zero-point vibrational energy (Hartree): 0.138106
Internal energy at 0 K (Hartree): -421.837169
Internal energy at 298.15 K (Hartree): -421.830136
Enthalpy at 298.15 K (Hartree): -421.829192
Free energy at 298.15 K (Hartree): -421.868582
Heat capacity at 298.15 K (cal/mol K): 27.838
Atomization energy at 0 K (kcal/mol): -1743.4854383071
Atomization energy at 298.15 K (kcal/mol): -1754.1819567211
Atomization enthalpy at 298.15 K (kcal/mol): -1763.664872729
Atomization free energy at 298.15 K (kcal/mol): -1627.057418447