Molecule SMILES: CC(NCC#C)C#N
Rotational constants A, B, C (GHz): 5.18382, 1.0632, 0.92006
Dipole moment mu (Debye): 4.2585
Isotropic polarizability alpha (Bohr^3): 70.98
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1203.3896
Zero-point vibrational energy (Hartree): 0.128732
Internal energy at 0 K (Hartree): -342.747807
Internal energy at 298.15 K (Hartree): -342.738739
Enthalpy at 298.15 K (Hartree): -342.737795
Free energy at 298.15 K (Hartree): -342.782604
Heat capacity at 298.15 K (cal/mol K): 31.99
Atomization energy at 0 K (kcal/mol): -1567.058772921
Atomization energy at 298.15 K (kcal/mol): -1575.5891302671
Atomization enthalpy at 298.15 K (kcal/mol): -1584.479677779
Atomization free energy at 298.15 K (kcal/mol): -1461.777195428