Molecule SMILES: COCC1OCCCO1
Rotational constants A, B, C (GHz): 3.62125, 0.96228, 0.87259
Dipole moment mu (Debye): 1.5176
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1434.3531
Zero-point vibrational energy (Hartree): 0.18264
Internal energy at 0 K (Hartree): -461.350806
Internal energy at 298.15 K (Hartree): -461.341709
Enthalpy at 298.15 K (Hartree): -461.340765
Free energy at 298.15 K (Hartree): -461.385227
Heat capacity at 298.15 K (cal/mol K): 33.29
Atomization energy at 0 K (kcal/mol): -1928.4361859491
Atomization energy at 298.15 K (kcal/mol): -1941.391109254
Atomization enthalpy at 298.15 K (kcal/mol): -1953.246009282
Atomization free energy at 298.15 K (kcal/mol): -1786.897765945