Molecule SMILES: CC1COC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.25132, 1.29582, 1.10641
Dipole moment mu (Debye): 0.4599
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1194.1472
Zero-point vibrational energy (Hartree): 0.18163
Internal energy at 0 K (Hartree): -424.212702
Internal energy at 298.15 K (Hartree): -424.203849
Enthalpy at 298.15 K (Hartree): -424.202904
Free energy at 298.15 K (Hartree): -424.245718
Heat capacity at 298.15 K (cal/mol K): 34.562
Atomization energy at 0 K (kcal/mol): -1978.450535776
Atomization energy at 298.15 K (kcal/mol): -1991.559198786
Atomization enthalpy at 298.15 K (kcal/mol): -2003.413471305
Atomization free energy at 298.15 K (kcal/mol): -1836.286489299