Molecule SMILES: OCC1(CO)CC2OC12
Rotational constants A, B, C (GHz): 2.65738, 1.35537, 1.12704
Dipole moment mu (Debye): 4.4749
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1130.3312
Zero-point vibrational energy (Hartree): 0.158438
Internal energy at 0 K (Hartree): -460.106696
Internal energy at 298.15 K (Hartree): -460.09795
Enthalpy at 298.15 K (Hartree): -460.097006
Free energy at 298.15 K (Hartree): -460.13988
Heat capacity at 298.15 K (cal/mol K): 33.456
Atomization energy at 0 K (kcal/mol): -1775.5975838731
Atomization energy at 298.15 K (kcal/mol): -1786.9956573491
Atomization enthalpy at 298.15 K (kcal/mol): -1797.6645653671
Atomization free energy at 298.15 K (kcal/mol): -1646.653897008