Molecule SMILES: OCCC12CC1OCO2
Rotational constants A, B, C (GHz): 4.12954, 0.92099, 0.84703
Dipole moment mu (Debye): 0.5661
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1382.1485
Zero-point vibrational energy (Hartree): 0.15875
Internal energy at 0 K (Hartree): -460.12981
Internal energy at 298.15 K (Hartree): -460.121053
Enthalpy at 298.15 K (Hartree): -460.120109
Free energy at 298.15 K (Hartree): -460.163743
Heat capacity at 298.15 K (cal/mol K): 32.484
Atomization energy at 0 K (kcal/mol): -1790.1018268991
Atomization energy at 298.15 K (kcal/mol): -1801.4929977761
Atomization enthalpy at 298.15 K (kcal/mol): -1812.1619057941
Atomization free energy at 298.15 K (kcal/mol): -1661.628144275