Molecule SMILES: CNC1(CC1C#C)C#N
Rotational constants A, B, C (GHz): 2.39601, 1.26918, 0.99785
Dipole moment mu (Debye): 4.5211
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1227.2962
Zero-point vibrational energy (Hartree): 0.134014
Internal energy at 0 K (Hartree): -380.822106
Internal energy at 298.15 K (Hartree): -380.812632
Enthalpy at 298.15 K (Hartree): -380.811688
Free energy at 298.15 K (Hartree): -380.856398
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1709.8340131641
Atomization energy at 298.15 K (kcal/mol): -1718.9987821091
Atomization enthalpy at 298.15 K (kcal/mol): -1728.481698117
Atomization free energy at 298.15 K (kcal/mol): -1595.108425221