Molecule SMILES: OC1C2CC1(O)C=CC2
Rotational constants A, B, C (GHz): 2.56475, 1.78487, 1.34322
Dipole moment mu (Debye): 2.0414
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 998.7194
Zero-point vibrational energy (Hartree): 0.16002
Internal energy at 0 K (Hartree): -423.019554
Internal energy at 298.15 K (Hartree): -423.011605
Enthalpy at 298.15 K (Hartree): -423.010661
Free energy at 298.15 K (Hartree): -423.051309
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1857.5910473581
Atomization energy at 298.15 K (kcal/mol): -1869.4898730161
Atomization enthalpy at 298.15 K (kcal/mol): -1880.158781034
Atomization free energy at 298.15 K (kcal/mol): -1728.006673804