Molecule SMILES: CC1COC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.3943, 1.51572, 1.222
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1136.2471
Zero-point vibrational energy (Hartree): 0.18115
Internal energy at 0 K (Hartree): -424.192489
Internal energy at 298.15 K (Hartree): -424.183208
Enthalpy at 298.15 K (Hartree): -424.182263
Free energy at 298.15 K (Hartree): -424.226431
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1965.7666963591
Atomization energy at 298.15 K (kcal/mol): -1978.606785517
Atomization enthalpy at 298.15 K (kcal/mol): -1990.461058036
Atomization free energy at 298.15 K (kcal/mol): -1824.183723216