Molecule SMILES: OC1COCC=CC=C1
Rotational constants A, B, C (GHz): 2.34601, 1.71405, 1.18481
Dipole moment mu (Debye): 2.0574
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1073.6238
Zero-point vibrational energy (Hartree): 0.161087
Internal energy at 0 K (Hartree): -423.012326
Internal energy at 298.15 K (Hartree): -423.004284
Enthalpy at 298.15 K (Hartree): -423.00334
Free energy at 298.15 K (Hartree): -423.044595
Heat capacity at 298.15 K (cal/mol K): 31.747
Atomization energy at 0 K (kcal/mol): -1853.055412306
Atomization energy at 298.15 K (kcal/mol): -1864.895879627
Atomization enthalpy at 298.15 K (kcal/mol): -1875.564787645
Atomization free energy at 298.15 K (kcal/mol): -1723.793578378