Molecule SMILES: NC(C#C)C#N
Rotational constants A, B, C (GHz): 5.6601, 2.84529, 2.01169
Dipole moment mu (Debye): 2.5088
Isotropic polarizability alpha (Bohr^3): 48.67
HOMO energy (Hartree): -0.2798
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 583.2106
Zero-point vibrational energy (Hartree): 0.072434
Internal energy at 0 K (Hartree): -264.171923
Internal energy at 298.15 K (Hartree): -264.165508
Enthalpy at 298.15 K (Hartree): -264.164564
Free energy at 298.15 K (Hartree): -264.201717
Heat capacity at 298.15 K (cal/mol K): 22.216
Atomization energy at 0 K (kcal/mol): -1014.067721689
Atomization energy at 298.15 K (kcal/mol): -1018.93028893
Atomization enthalpy at 298.15 K (kcal/mol): -1024.26411543
Atomization free energy at 298.15 K (kcal/mol): -950.642877023