Molecule SMILES: OC1C=CCC=CC1O
Rotational constants A, B, C (GHz): 2.41873, 1.52393, 1.1279
Dipole moment mu (Debye): 2.8139
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1128.3567
Zero-point vibrational energy (Hartree): 0.160401
Internal energy at 0 K (Hartree): -423.024055
Internal energy at 298.15 K (Hartree): -423.015612
Enthalpy at 298.15 K (Hartree): -423.014668
Free energy at 298.15 K (Hartree): -423.057242
Heat capacity at 298.15 K (cal/mol K): 32.878
Atomization energy at 0 K (kcal/mol): -1860.415465367
Atomization energy at 298.15 K (kcal/mol): -1872.0043015791
Atomization enthalpy at 298.15 K (kcal/mol): -1882.673209597
Atomization free energy at 298.15 K (kcal/mol): -1731.7296847011