Molecule SMILES: CNC1(CC1C#N)C#C
Rotational constants A, B, C (GHz): 2.43478, 1.26168, 0.99449
Dipole moment mu (Debye): 3.6271
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1226.7056
Zero-point vibrational energy (Hartree): 0.133941
Internal energy at 0 K (Hartree): -380.821301
Internal energy at 298.15 K (Hartree): -380.811821
Enthalpy at 298.15 K (Hartree): -380.810876
Free energy at 298.15 K (Hartree): -380.855609
Heat capacity at 298.15 K (cal/mol K): 34.679
Atomization energy at 0 K (kcal/mol): -1709.328868419
Atomization energy at 298.15 K (kcal/mol): -1718.4898723101
Atomization enthalpy at 298.15 K (kcal/mol): -1727.972160809
Atomization free energy at 298.15 K (kcal/mol): -1594.6133206201