Molecule SMILES: CC1(C)OC1C1(C)CO1
Rotational constants A, B, C (GHz): 2.82301, 1.12648, 1.0802
Dipole moment mu (Debye): 2.2733
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 1271.4307
Zero-point vibrational energy (Hartree): 0.178424
Internal energy at 0 K (Hartree): -424.198443
Internal energy at 298.15 K (Hartree): -424.188295
Enthalpy at 298.15 K (Hartree): -424.187351
Free energy at 298.15 K (Hartree): -424.233936
Heat capacity at 298.15 K (cal/mol K): 37.374
Atomization energy at 0 K (kcal/mol): -1969.5028849451
Atomization energy at 298.15 K (kcal/mol): -1981.7989238
Atomization enthalpy at 298.15 K (kcal/mol): -1993.653823828
Atomization free energy at 298.15 K (kcal/mol): -1828.8931782611