Molecule SMILES: CC1COC2(C)CC1C2
Rotational constants A, B, C (GHz): 3.22439, 1.35345, 1.17823
Dipole moment mu (Debye): 1.2509
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1174.4984
Zero-point vibrational energy (Hartree): 0.206873
Internal energy at 0 K (Hartree): -388.293082
Internal energy at 298.15 K (Hartree): -388.284559
Enthalpy at 298.15 K (Hartree): -388.283615
Free energy at 298.15 K (Hartree): -388.325384
Heat capacity at 298.15 K (cal/mol K): 34.828
Atomization energy at 0 K (kcal/mol): -2165.2229420451
Atomization energy at 298.15 K (kcal/mol): -2180.316416022
Atomization enthalpy at 298.15 K (kcal/mol): -2193.35730806
Atomization free energy at 298.15 K (kcal/mol): -2009.495916042