Molecule SMILES: CC1CC11CC=CC1O
Rotational constants A, B, C (GHz): 2.47124, 1.42323, 1.14283
Dipole moment mu (Debye): 1.6496
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1177.574
Zero-point vibrational energy (Hartree): 0.182706
Internal energy at 0 K (Hartree): -387.090146
Internal energy at 298.15 K (Hartree): -387.081284
Enthalpy at 298.15 K (Hartree): -387.08034
Free energy at 298.15 K (Hartree): -387.123774
Heat capacity at 298.15 K (cal/mol K): 34.525
Atomization energy at 0 K (kcal/mol): -2038.2213955351
Atomization energy at 298.15 K (kcal/mol): -2051.3250384731
Atomization enthalpy at 298.15 K (kcal/mol): -2063.179938501
Atomization free energy at 298.15 K (kcal/mol): -1896.6974082381