Molecule SMILES: OC(CCC#N)CC=O
Rotational constants A, B, C (GHz): 5.46227, 0.56268, 0.53011
Dipole moment mu (Debye): 2.0729
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1959.3201
Zero-point vibrational energy (Hartree): 0.144825
Internal energy at 0 K (Hartree): -439.107966
Internal energy at 298.15 K (Hartree): -439.097762
Enthalpy at 298.15 K (Hartree): -439.096818
Free energy at 298.15 K (Hartree): -439.144708
Heat capacity at 298.15 K (cal/mol K): 34.942
Atomization energy at 0 K (kcal/mol): -1764.466201722
Atomization energy at 298.15 K (kcal/mol): -1774.060814332
Atomization enthalpy at 298.15 K (kcal/mol): -1784.136726345
Atomization free energy at 298.15 K (kcal/mol): -1644.388589518