Molecule SMILES: OCC1CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.719, 1.28095, 0.99515
Dipole moment mu (Debye): 2.4744
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1214.3022
Zero-point vibrational energy (Hartree): 0.159648
Internal energy at 0 K (Hartree): -460.188165
Internal energy at 298.15 K (Hartree): -460.17935
Enthalpy at 298.15 K (Hartree): -460.178406
Free energy at 298.15 K (Hartree): -460.222202
Heat capacity at 298.15 K (cal/mol K): 33.116
Atomization energy at 0 K (kcal/mol): -1826.7201145941
Atomization energy at 298.15 K (kcal/mol): -1838.074889949
Atomization enthalpy at 298.15 K (kcal/mol): -1848.743797967
Atomization free energy at 298.15 K (kcal/mol): -1698.311692906