Molecule SMILES: CN(CCC#N)CC#C
Rotational constants A, B, C (GHz): 5.60971, 0.61396, 0.58419
Dipole moment mu (Debye): 3.7944
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1844.3855
Zero-point vibrational energy (Hartree): 0.156789
Internal energy at 0 K (Hartree): -382.031961
Internal energy at 298.15 K (Hartree): -382.021615
Enthalpy at 298.15 K (Hartree): -382.020671
Free energy at 298.15 K (Hartree): -382.068339
Heat capacity at 298.15 K (cal/mol K): 36.331
Atomization energy at 0 K (kcal/mol): -1841.177294445
Atomization energy at 298.15 K (kcal/mol): -1851.57198103
Atomization enthalpy at 298.15 K (kcal/mol): -1862.240889048
Atomization free energy at 298.15 K (kcal/mol): -1714.389728504