Molecule SMILES: COC1CC=CC=CC1
Rotational constants A, B, C (GHz): 3.02647, 1.16812, 0.90435
Dipole moment mu (Debye): 0.7952
Isotropic polarizability alpha (Bohr^3): 88.06
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1332.7138
Zero-point vibrational energy (Hartree): 0.183472
Internal energy at 0 K (Hartree): -387.093914
Internal energy at 298.15 K (Hartree): -387.085004
Enthalpy at 298.15 K (Hartree): -387.08406
Free energy at 298.15 K (Hartree): -387.127833
Heat capacity at 298.15 K (cal/mol K): 33.606
Atomization energy at 0 K (kcal/mol): -2040.585849447
Atomization energy at 298.15 K (kcal/mol): -2053.6593719531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.514271981
Atomization free energy at 298.15 K (kcal/mol): -1899.2444672691