Molecule SMILES: OC(CCCC#N)C#C
Rotational constants A, B, C (GHz): 5.42766, 0.56907, 0.53005
Dipole moment mu (Debye): 4.9115
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1967.2429
Zero-point vibrational energy (Hartree): 0.145005
Internal energy at 0 K (Hartree): -401.927683
Internal energy at 298.15 K (Hartree): -401.917386
Enthalpy at 298.15 K (Hartree): -401.916442
Free energy at 298.15 K (Hartree): -401.963989
Heat capacity at 298.15 K (cal/mol K): 36.109
Atomization energy at 0 K (kcal/mol): -1788.0128494381
Atomization energy at 298.15 K (kcal/mol): -1797.5497312201
Atomization enthalpy at 298.15 K (kcal/mol): -1807.625643233
Atomization free energy at 298.15 K (kcal/mol): -1667.9176669821