Molecule SMILES: CC1OCC(C)(CO)O1
Rotational constants A, B, C (GHz): 2.42154, 1.3263, 1.12204
Dipole moment mu (Debye): 1.659
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0854
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1210.2539
Zero-point vibrational energy (Hartree): 0.181203
Internal energy at 0 K (Hartree): -461.375301
Internal energy at 298.15 K (Hartree): -461.365745
Enthalpy at 298.15 K (Hartree): -461.3648
Free energy at 298.15 K (Hartree): -461.40962
Heat capacity at 298.15 K (cal/mol K): 35.913
Atomization energy at 0 K (kcal/mol): -1943.8070189041
Atomization energy at 298.15 K (kcal/mol): -1956.4739155781
Atomization enthalpy at 298.15 K (kcal/mol): -1968.3281880971
Atomization free energy at 298.15 K (kcal/mol): -1802.2045929821