Molecule SMILES: COC(CO)CC1CO1
Rotational constants A, B, C (GHz): 2.56165, 0.91605, 0.75723
Dipole moment mu (Debye): 3.5648
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1551.9749
Zero-point vibrational energy (Hartree): 0.180223
Internal energy at 0 K (Hartree): -461.32086
Internal energy at 298.15 K (Hartree): -461.310535
Enthalpy at 298.15 K (Hartree): -461.30959
Free energy at 298.15 K (Hartree): -461.357454
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -1909.6448014351
Atomization energy at 298.15 K (kcal/mol): -1921.829143688
Atomization enthalpy at 298.15 K (kcal/mol): -1933.683416207
Atomization free energy at 298.15 K (kcal/mol): -1769.469958488