Molecule SMILES: CC1OCOCC1CO
Rotational constants A, B, C (GHz): 2.0008, 1.616, 1.07449
Dipole moment mu (Debye): 1.4917
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 1191.3083
Zero-point vibrational energy (Hartree): 0.183429
Internal energy at 0 K (Hartree): -461.361077
Internal energy at 298.15 K (Hartree): -461.352016
Enthalpy at 298.15 K (Hartree): -461.351072
Free energy at 298.15 K (Hartree): -461.39515
Heat capacity at 298.15 K (cal/mol K): 34.266
Atomization energy at 0 K (kcal/mol): -1934.8813308881
Atomization energy at 298.15 K (kcal/mol): -1947.858844517
Atomization enthalpy at 298.15 K (kcal/mol): -1959.713744545
Atomization free energy at 298.15 K (kcal/mol): -1793.124537752