Molecule SMILES: CNC(C#C)C(C)C#N
Rotational constants A, B, C (GHz): 2.14664, 1.27032, 0.84906
Dipole moment mu (Debye): 4.1965
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1369.0876
Zero-point vibrational energy (Hartree): 0.157014
Internal energy at 0 K (Hartree): -382.040285
Internal energy at 298.15 K (Hartree): -382.02977
Enthalpy at 298.15 K (Hartree): -382.028826
Free energy at 298.15 K (Hartree): -382.076086
Heat capacity at 298.15 K (cal/mol K): 37.341
Atomization energy at 0 K (kcal/mol): -1846.400679361
Atomization energy at 298.15 K (kcal/mol): -1856.689316925
Atomization enthalpy at 298.15 K (kcal/mol): -1867.358224943
Atomization free energy at 298.15 K (kcal/mol): -1719.251040727