Molecule SMILES: CC(N)(C#C)C#N
Rotational constants A, B, C (GHz): 3.37268, 2.28179, 1.89625
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 59.91
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 730.7362
Zero-point vibrational energy (Hartree): 0.099999
Internal energy at 0 K (Hartree): -303.465315
Internal energy at 298.15 K (Hartree): -303.457504
Enthalpy at 298.15 K (Hartree): -303.45656
Free energy at 298.15 K (Hartree): -303.496644
Heat capacity at 298.15 K (cal/mol K): 28.245
Atomization energy at 0 K (kcal/mol): -1293.983171355
Atomization energy at 298.15 K (kcal/mol): -1300.636021773
Atomization enthalpy at 298.15 K (kcal/mol): -1307.748208779
Atomization free energy at 298.15 K (kcal/mol): -1209.023472827