Molecule SMILES: CC(=O)CC1OCC1O
Rotational constants A, B, C (GHz): 3.15241, 0.92953, 0.84479
Dipole moment mu (Debye): 3.678
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1433.3715
Zero-point vibrational energy (Hartree): 0.156075
Internal energy at 0 K (Hartree): -460.15724
Internal energy at 298.15 K (Hartree): -460.147216
Enthalpy at 298.15 K (Hartree): -460.146272
Free energy at 298.15 K (Hartree): -460.194271
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -1807.3143987691
Atomization energy at 298.15 K (kcal/mol): -1817.9105157431
Atomization enthalpy at 298.15 K (kcal/mol): -1828.5794237611
Atomization free energy at 298.15 K (kcal/mol): -1680.784739027