Molecule SMILES: CCC(O)CC(=O)C#N
Rotational constants A, B, C (GHz): 3.17664, 0.87003, 0.7617
Dipole moment mu (Debye): 4.6141
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1515.5126
Zero-point vibrational energy (Hartree): 0.144735
Internal energy at 0 K (Hartree): -439.107285
Internal energy at 298.15 K (Hartree): -439.097017
Enthalpy at 298.15 K (Hartree): -439.096072
Free energy at 298.15 K (Hartree): -439.143617
Heat capacity at 298.15 K (cal/mol K): 35.596
Atomization energy at 0 K (kcal/mol): -1764.0388680931
Atomization energy at 298.15 K (kcal/mol): -1773.593320127
Atomization enthalpy at 298.15 K (kcal/mol): -1783.668604631
Atomization free energy at 298.15 K (kcal/mol): -1643.703977199