Molecule SMILES: CC1COC2C1C2(C)C
Rotational constants A, B, C (GHz): 2.61506, 1.29221, 1.13085
Dipole moment mu (Debye): 1.4504
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0892
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1248.4111
Zero-point vibrational energy (Hartree): 0.205142
Internal energy at 0 K (Hartree): -388.289924
Internal energy at 298.15 K (Hartree): -388.280403
Enthalpy at 298.15 K (Hartree): -388.279459
Free energy at 298.15 K (Hartree): -388.323644
Heat capacity at 298.15 K (cal/mol K): 36.617
Atomization energy at 0 K (kcal/mol): -2163.241268623
Atomization energy at 298.15 K (kcal/mol): -2177.708488618
Atomization enthalpy at 298.15 K (kcal/mol): -2190.749380656
Atomization free energy at 298.15 K (kcal/mol): -2008.404050382