Molecule SMILES: OCC(CCC#N)C=O
Rotational constants A, B, C (GHz): 3.12277, 0.76393, 0.64602
Dipole moment mu (Debye): 5.6567
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1662.8054
Zero-point vibrational energy (Hartree): 0.145162
Internal energy at 0 K (Hartree): -439.104333
Internal energy at 298.15 K (Hartree): -439.094057
Enthalpy at 298.15 K (Hartree): -439.093112
Free energy at 298.15 K (Hartree): -439.140796
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1762.1864615251
Atomization energy at 298.15 K (kcal/mol): -1771.735893487
Atomization enthalpy at 298.15 K (kcal/mol): -1781.811177991
Atomization free energy at 298.15 K (kcal/mol): -1641.9337743101