Molecule SMILES: COC1C2CC1C=C2
Rotational constants A, B, C (GHz): 4.66167, 1.58032, 1.53023
Dipole moment mu (Debye): 1.027
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 910.7861
Zero-point vibrational energy (Hartree): 0.154786
Internal energy at 0 K (Hartree): -347.757388
Internal energy at 298.15 K (Hartree): -347.750351
Enthalpy at 298.15 K (Hartree): -347.749407
Free energy at 298.15 K (Hartree): -347.788581
Heat capacity at 298.15 K (cal/mol K): 27.563
Atomization energy at 0 K (kcal/mol): -1733.603426575
Atomization energy at 298.15 K (kcal/mol): -1745.185987697
Atomization enthalpy at 298.15 K (kcal/mol): -1755.262527219
Atomization free energy at 298.15 K (kcal/mol): -1613.04953504