Molecule SMILES: CC1COC11CC=CC1
Rotational constants A, B, C (GHz): 2.95459, 1.32283, 1.18785
Dipole moment mu (Debye): 1.7863
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1159.2303
Zero-point vibrational energy (Hartree): 0.182832
Internal energy at 0 K (Hartree): -387.090652
Internal energy at 298.15 K (Hartree): -387.082153
Enthalpy at 298.15 K (Hartree): -387.081209
Free energy at 298.15 K (Hartree): -387.124084
Heat capacity at 298.15 K (cal/mol K): 32.826
Atomization energy at 0 K (kcal/mol): -2038.538915089
Atomization energy at 298.15 K (kcal/mol): -2051.870343794
Atomization enthalpy at 298.15 K (kcal/mol): -2063.725243822
Atomization free energy at 298.15 K (kcal/mol): -1896.891936028