Molecule SMILES: CC1CC2COC2(C)C1
Rotational constants A, B, C (GHz): 2.76467, 1.3201, 1.11019
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 84.71
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3163
Electronic spatial extent r2 (Bohr^2): 1230.9249
Zero-point vibrational energy (Hartree): 0.206461
Internal energy at 0 K (Hartree): -388.301574
Internal energy at 298.15 K (Hartree): -388.292697
Enthalpy at 298.15 K (Hartree): -388.291753
Free energy at 298.15 K (Hartree): -388.334906
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -2170.5517484731
Atomization energy at 298.15 K (kcal/mol): -2185.423084264
Atomization enthalpy at 298.15 K (kcal/mol): -2198.463976302
Atomization free energy at 298.15 K (kcal/mol): -2015.47105674