Molecule SMILES: CC1OCC(O)CC1=O
Rotational constants A, B, C (GHz): 2.40972, 1.51354, 1.13826
Dipole moment mu (Debye): 2.8194
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1127.1802
Zero-point vibrational energy (Hartree): 0.158698
Internal energy at 0 K (Hartree): -460.187368
Internal energy at 298.15 K (Hartree): -460.178588
Enthalpy at 298.15 K (Hartree): -460.177643
Free energy at 298.15 K (Hartree): -460.220968
Heat capacity at 298.15 K (cal/mol K): 33.232
Atomization energy at 0 K (kcal/mol): -1826.2199899211
Atomization energy at 298.15 K (kcal/mol): -1837.596728091
Atomization enthalpy at 298.15 K (kcal/mol): -1848.2650086
Atomization free energy at 298.15 K (kcal/mol): -1697.5373468