Molecule SMILES: CCC(=O)CCC#N
Rotational constants A, B, C (GHz): 7.75278, 0.78878, 0.72866
Dipole moment mu (Debye): 3.907
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1501.8111
Zero-point vibrational energy (Hartree): 0.139779
Internal energy at 0 K (Hartree): -363.909007
Internal energy at 298.15 K (Hartree): -363.899568
Enthalpy at 298.15 K (Hartree): -363.898624
Free energy at 298.15 K (Hartree): -363.945353
Heat capacity at 298.15 K (cal/mol K): 31.576
Atomization energy at 0 K (kcal/mol): -1680.141542302
Atomization energy at 298.15 K (kcal/mol): -1689.327646553
Atomization enthalpy at 298.15 K (kcal/mol): -1698.81119007
Atomization free energy at 298.15 K (kcal/mol): -1569.198578611