Molecule SMILES: CC1OC2C1C=CC2C
Rotational constants A, B, C (GHz): 3.09729, 1.39172, 1.09649
Dipole moment mu (Debye): 1.4226
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1182.755
Zero-point vibrational energy (Hartree): 0.183166
Internal energy at 0 K (Hartree): -387.095656
Internal energy at 298.15 K (Hartree): -387.087195
Enthalpy at 298.15 K (Hartree): -387.086251
Free energy at 298.15 K (Hartree): -387.128537
Heat capacity at 298.15 K (cal/mol K): 32.933
Atomization energy at 0 K (kcal/mol): -2041.6789701251
Atomization energy at 298.15 K (kcal/mol): -2055.034244172
Atomization enthalpy at 298.15 K (kcal/mol): -2066.8891442
Atomization free energy at 298.15 K (kcal/mol): -1899.686233605