Molecule SMILES: CC1COC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.23544, 1.85452, 1.25879
Dipole moment mu (Debye): 1.4891
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1103.1304
Zero-point vibrational energy (Hartree): 0.207118
Internal energy at 0 K (Hartree): -388.287915
Internal energy at 298.15 K (Hartree): -388.279475
Enthalpy at 298.15 K (Hartree): -388.278531
Free energy at 298.15 K (Hartree): -388.320094
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -2161.980603042
Atomization energy at 298.15 K (kcal/mol): -2177.126160266
Atomization enthalpy at 298.15 K (kcal/mol): -2190.167052304
Atomization free energy at 298.15 K (kcal/mol): -2006.176393432