Molecule SMILES: OCC(OC1CC1)C=O
Rotational constants A, B, C (GHz): 2.35681, 1.10923, 0.84832
Dipole moment mu (Debye): 3.226
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1390.215
Zero-point vibrational energy (Hartree): 0.156214
Internal energy at 0 K (Hartree): -460.133289
Internal energy at 298.15 K (Hartree): -460.123471
Enthalpy at 298.15 K (Hartree): -460.122527
Free energy at 298.15 K (Hartree): -460.169593
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1792.2849307101
Atomization energy at 298.15 K (kcal/mol): -1803.010314538
Atomization enthalpy at 298.15 K (kcal/mol): -1813.679222556
Atomization free energy at 298.15 K (kcal/mol): -1665.299071925