Molecule SMILES: COC1(C)CC1(C)C
Rotational constants A, B, C (GHz): 3.04358, 1.63666, 1.31628
Dipole moment mu (Debye): 1.0051
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1065.9239
Zero-point vibrational energy (Hartree): 0.196959
Internal energy at 0 K (Hartree): -350.192494
Internal energy at 298.15 K (Hartree): -350.182459
Enthalpy at 298.15 K (Hartree): -350.181515
Free energy at 298.15 K (Hartree): -350.226407
Heat capacity at 298.15 K (cal/mol K): 37.163
Atomization energy at 0 K (kcal/mol): -2005.951117701
Atomization energy at 298.15 K (kcal/mol): -2019.206617817
Atomization enthalpy at 298.15 K (kcal/mol): -2031.655141359
Atomization free energy at 298.15 K (kcal/mol): -1860.362127102