Molecule SMILES: O=CC(CCC#C)C#N
Rotational constants A, B, C (GHz): 2.40581, 0.88188, 0.67448
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1580.239
Zero-point vibrational energy (Hartree): 0.120985
Internal energy at 0 K (Hartree): -400.734303
Internal energy at 298.15 K (Hartree): -400.724402
Enthalpy at 298.15 K (Hartree): -400.723458
Free energy at 298.15 K (Hartree): -400.770687
Heat capacity at 298.15 K (cal/mol K): 33.746
Atomization energy at 0 K (kcal/mol): -1667.0077789321
Atomization energy at 298.15 K (kcal/mol): -1675.0160487901
Atomization enthalpy at 298.15 K (kcal/mol): -1683.905968793
Atomization free energy at 298.15 K (kcal/mol): -1560.33250395