Molecule SMILES: Cc1ccoc1C2CC2
Rotational constants A, B, C (GHz): 2.88512, 1.33464, 0.98951
Dipole moment mu (Debye): 0.6314
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1233.2265
Zero-point vibrational energy (Hartree): 0.159739
Internal energy at 0 K (Hartree): -385.915388
Internal energy at 298.15 K (Hartree): -385.906864
Enthalpy at 298.15 K (Hartree): -385.90592
Free energy at 298.15 K (Hartree): -385.949204
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1928.9017976271
Atomization energy at 298.15 K (kcal/mol): -1940.440433119
Atomization enthalpy at 298.15 K (kcal/mol): -1951.109341137
Atomization free energy at 298.15 K (kcal/mol): -1800.866743794