Molecule SMILES: CCNC(C#N)C#CC
Rotational constants A, B, C (GHz): 2.32433, 0.82115, 0.63515
Dipole moment mu (Debye): 3.3142
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1803.3879
Zero-point vibrational energy (Hartree): 0.157012
Internal energy at 0 K (Hartree): -382.047345
Internal energy at 298.15 K (Hartree): -382.03633
Enthalpy at 298.15 K (Hartree): -382.035386
Free energy at 298.15 K (Hartree): -382.085604
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -1850.830892901
Atomization energy at 298.15 K (kcal/mol): -1860.8057759651
Atomization enthalpy at 298.15 K (kcal/mol): -1871.474683983
Atomization free energy at 298.15 K (kcal/mol): -1725.223671389