Molecule SMILES: c1cc(oc1)CC2CC2
Rotational constants A, B, C (GHz): 4.75468, 0.94386, 0.84027
Dipole moment mu (Debye): 0.4476
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2347
Electronic spatial extent r2 (Bohr^2): 1393.9094
Zero-point vibrational energy (Hartree): 0.160506
Internal energy at 0 K (Hartree): -385.9082
Internal energy at 298.15 K (Hartree): -385.900082
Enthalpy at 298.15 K (Hartree): -385.899138
Free energy at 298.15 K (Hartree): -385.942105
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1924.3912629351
Atomization energy at 298.15 K (kcal/mol): -1936.1846670811
Atomization enthalpy at 298.15 K (kcal/mol): -1946.853575099
Atomization free energy at 298.15 K (kcal/mol): -1796.4120574031