Molecule SMILES: CC1(NCC1C#C)C#N
Rotational constants A, B, C (GHz): 2.79914, 1.24161, 1.11948
Dipole moment mu (Debye): 2.7601
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1148.9292
Zero-point vibrational energy (Hartree): 0.134732
Internal energy at 0 K (Hartree): -380.828303
Internal energy at 298.15 K (Hartree): -380.819207
Enthalpy at 298.15 K (Hartree): -380.818263
Free energy at 298.15 K (Hartree): -380.862039
Heat capacity at 298.15 K (cal/mol K): 33.659
Atomization energy at 0 K (kcal/mol): -1713.722686437
Atomization energy at 298.15 K (kcal/mol): -1723.1246537841
Atomization enthalpy at 298.15 K (kcal/mol): -1732.607569792
Atomization free energy at 298.15 K (kcal/mol): -1598.64820349