Molecule SMILES: C(CCC=O)CCO
Rotational constants A, B, C (GHz): 11.408, 0.51047, 0.50225
Dipole moment mu (Debye): 3.3635
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 2106.684
Zero-point vibrational energy (Hartree): 0.174488
Internal energy at 0 K (Hartree): -386.14902
Internal energy at 298.15 K (Hartree): -386.138865
Enthalpy at 298.15 K (Hartree): -386.137921
Free energy at 298.15 K (Hartree): -386.185571
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1842.3375585861
Atomization energy at 298.15 K (kcal/mol): -1853.740024625
Atomization enthalpy at 298.15 K (kcal/mol): -1865.002556157
Atomization free energy at 298.15 K (kcal/mol): -1711.5188748291