Molecule SMILES: O=C1C2CCC=CC1O2
Rotational constants A, B, C (GHz): 2.51804, 1.75028, 1.48118
Dipole moment mu (Debye): 1.9404
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 957.2194
Zero-point vibrational energy (Hartree): 0.137465
Internal energy at 0 K (Hartree): -421.828532
Internal energy at 298.15 K (Hartree): -421.82133
Enthalpy at 298.15 K (Hartree): -421.820385
Free energy at 298.15 K (Hartree): -421.860102
Heat capacity at 298.15 K (cal/mol K): 28.303
Atomization energy at 0 K (kcal/mol): -1738.0656430741
Atomization energy at 298.15 K (kcal/mol): -1748.656112467
Atomization enthalpy at 298.15 K (kcal/mol): -1758.138400966
Atomization free energy at 298.15 K (kcal/mol): -1621.7361421271