Molecule SMILES: COC(CCC#N)C#C
Rotational constants A, B, C (GHz): 3.01182, 0.79316, 0.64994
Dipole moment mu (Debye): 4.885
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1665.2297
Zero-point vibrational energy (Hartree): 0.144716
Internal energy at 0 K (Hartree): -401.918884
Internal energy at 298.15 K (Hartree): -401.908621
Enthalpy at 298.15 K (Hartree): -401.907676
Free energy at 298.15 K (Hartree): -401.954974
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1782.4913977471
Atomization energy at 298.15 K (kcal/mol): -1792.049614835
Atomization enthalpy at 298.15 K (kcal/mol): -1802.124899339
Atomization free energy at 298.15 K (kcal/mol): -1662.2606733471