Molecule SMILES: COC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.08158, 1.46634, 1.39629
Dipole moment mu (Debye): 1.0097
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1032.717
Zero-point vibrational energy (Hartree): 0.160491
Internal energy at 0 K (Hartree): -385.864794
Internal energy at 298.15 K (Hartree): -385.857257
Enthalpy at 298.15 K (Hartree): -385.856313
Free energy at 298.15 K (Hartree): -385.896772
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1897.1536072811
Atomization energy at 298.15 K (kcal/mol): -1909.3115941561
Atomization enthalpy at 298.15 K (kcal/mol): -1919.980502174
Atomization free energy at 298.15 K (kcal/mol): -1767.965191906