Molecule SMILES: CCCC(C=O)C#N
Rotational constants A, B, C (GHz): 2.49645, 1.29629, 0.90029
Dipole moment mu (Debye): 2.8368
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1267.384
Zero-point vibrational energy (Hartree): 0.139996
Internal energy at 0 K (Hartree): -363.891183
Internal energy at 298.15 K (Hartree): -363.881869
Enthalpy at 298.15 K (Hartree): -363.880925
Free energy at 298.15 K (Hartree): -363.926377
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1668.9568218861
Atomization energy at 298.15 K (kcal/mol): -1678.2213647621
Atomization enthalpy at 298.15 K (kcal/mol): -1687.704908279
Atomization free energy at 298.15 K (kcal/mol): -1557.2909678271