Molecule SMILES: CC1(CNC1C#N)C#C
Rotational constants A, B, C (GHz): 2.36265, 1.33267, 1.1229
Dipole moment mu (Debye): 4.3115
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1151.5851
Zero-point vibrational energy (Hartree): 0.1349
Internal energy at 0 K (Hartree): -380.8255
Internal energy at 298.15 K (Hartree): -380.816488
Enthalpy at 298.15 K (Hartree): -380.815544
Free energy at 298.15 K (Hartree): -380.859066
Heat capacity at 298.15 K (cal/mol K): 33.53
Atomization energy at 0 K (kcal/mol): -1711.96377871
Atomization energy at 298.15 K (kcal/mol): -1721.418456813
Atomization enthalpy at 298.15 K (kcal/mol): -1730.901372821
Atomization free energy at 298.15 K (kcal/mol): -1596.782619233