Molecule SMILES: CCC(=O)NCCC#N
Rotational constants A, B, C (GHz): 5.39841, 0.62529, 0.59576
Dipole moment mu (Debye): 5.8533
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1861.0719
Zero-point vibrational energy (Hartree): 0.158101
Internal energy at 0 K (Hartree): -419.265127
Internal energy at 298.15 K (Hartree): -419.254625
Enthalpy at 298.15 K (Hartree): -419.253681
Free energy at 298.15 K (Hartree): -419.302568
Heat capacity at 298.15 K (cal/mol K): 35.795
Atomization energy at 0 K (kcal/mol): -1850.815205176
Atomization energy at 298.15 K (kcal/mol): -1861.111372848
Atomization enthalpy at 298.15 K (kcal/mol): -1871.780280866
Atomization free energy at 298.15 K (kcal/mol): -1724.4386576301