Molecule SMILES: OCC1(O)CCC1C=O
Rotational constants A, B, C (GHz): 2.13694, 1.4075, 1.124
Dipole moment mu (Debye): 1.5107
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1167.1815
Zero-point vibrational energy (Hartree): 0.157125
Internal energy at 0 K (Hartree): -460.154037
Internal energy at 298.15 K (Hartree): -460.144535
Enthalpy at 298.15 K (Hartree): -460.14359
Free energy at 298.15 K (Hartree): -460.188606
Heat capacity at 298.15 K (cal/mol K): 34.896
Atomization energy at 0 K (kcal/mol): -1805.3044874421
Atomization energy at 298.15 K (kcal/mol): -1816.228164114
Atomization enthalpy at 298.15 K (kcal/mol): -1826.896444623
Atomization free energy at 298.15 K (kcal/mol): -1677.229900542