Molecule SMILES: COC1C2C3C=CC1C23
Rotational constants A, B, C (GHz): 3.1881, 1.54661, 1.36493
Dipole moment mu (Debye): 1.0491
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1017.5513
Zero-point vibrational energy (Hartree): 0.160493
Internal energy at 0 K (Hartree): -385.849116
Internal energy at 298.15 K (Hartree): -385.841662
Enthalpy at 298.15 K (Hartree): -385.840718
Free energy at 298.15 K (Hartree): -385.881045
Heat capacity at 298.15 K (cal/mol K): 29.679
Atomization energy at 0 K (kcal/mol): -1887.315521179
Atomization energy at 298.15 K (kcal/mol): -1899.525591301
Atomization enthalpy at 298.15 K (kcal/mol): -1910.194499319
Atomization free energy at 298.15 K (kcal/mol): -1758.096357863