Molecule SMILES: CNC(CN)(C#C)C#N
Rotational constants A, B, C (GHz): 1.73565, 1.50956, 1.16802
Dipole moment mu (Debye): 3.6603
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1186.2493
Zero-point vibrational energy (Hartree): 0.146172
Internal energy at 0 K (Hartree): -398.078213
Internal energy at 298.15 K (Hartree): -398.067898
Enthalpy at 298.15 K (Hartree): -398.066953
Free energy at 298.15 K (Hartree): -398.113217
Heat capacity at 298.15 K (cal/mol K): 37.257
Atomization energy at 0 K (kcal/mol): -1721.596669369
Atomization energy at 298.15 K (kcal/mol): -1731.1216284801
Atomization enthalpy at 298.15 K (kcal/mol): -1741.196912984
Atomization free energy at 298.15 K (kcal/mol): -1600.324280029