Molecule SMILES: CC1C(N)C1(C#C)C#N
Rotational constants A, B, C (GHz): 1.97613, 1.4105, 1.19369
Dipole moment mu (Debye): 4.3734
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1154.4767
Zero-point vibrational energy (Hartree): 0.134048
Internal energy at 0 K (Hartree): -380.832987
Internal energy at 298.15 K (Hartree): -380.823204
Enthalpy at 298.15 K (Hartree): -380.82226
Free energy at 298.15 K (Hartree): -380.867201
Heat capacity at 298.15 K (cal/mol K): 35.778
Atomization energy at 0 K (kcal/mol): -1716.661938593
Atomization energy at 298.15 K (kcal/mol): -1725.632807257
Atomization enthalpy at 298.15 K (kcal/mol): -1735.115723265
Atomization free energy at 298.15 K (kcal/mol): -1601.8874049481