Molecule SMILES: OCC1=CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.77278, 1.38179, 1.08417
Dipole moment mu (Debye): 1.5713
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1152.6383
Zero-point vibrational energy (Hartree): 0.158783
Internal energy at 0 K (Hartree): -422.983959
Internal energy at 298.15 K (Hartree): -422.975384
Enthalpy at 298.15 K (Hartree): -422.97444
Free energy at 298.15 K (Hartree): -423.017148
Heat capacity at 298.15 K (cal/mol K): 33.093
Atomization energy at 0 K (kcal/mol): -1835.2548645031
Atomization energy at 298.15 K (kcal/mol): -1846.7608695271
Atomization enthalpy at 298.15 K (kcal/mol): -1857.429777545
Atomization free energy at 298.15 K (kcal/mol): -1706.5703388551