Molecule SMILES: OCC1CC(=O)CO1
Rotational constants A, B, C (GHz): 4.45349, 1.36121, 1.22722
Dipole moment mu (Debye): 0.8968
Isotropic polarizability alpha (Bohr^3): 60.38
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 987.1386
Zero-point vibrational energy (Hartree): 0.13013
Internal energy at 0 K (Hartree): -420.892079
Internal energy at 298.15 K (Hartree): -420.884429
Enthalpy at 298.15 K (Hartree): -420.883484
Free energy at 298.15 K (Hartree): -420.924629
Heat capacity at 298.15 K (cal/mol K): 27.956
Atomization energy at 0 K (kcal/mol): -1545.1141556821
Atomization energy at 298.15 K (kcal/mol): -1554.5336932811
Atomization enthalpy at 298.15 K (kcal/mol): -1563.423613284
Atomization free energy at 298.15 K (kcal/mol): -1438.2707082881