Molecule SMILES: CC1NC1(C)C#CC#N
Rotational constants A, B, C (GHz): 4.20961, 0.71416, 0.67353
Dipole moment mu (Debye): 4.5456
Isotropic polarizability alpha (Bohr^3): 91.42
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1669.5485
Zero-point vibrational energy (Hartree): 0.134633
Internal energy at 0 K (Hartree): -380.843345
Internal energy at 298.15 K (Hartree): -380.83374
Enthalpy at 298.15 K (Hartree): -380.832796
Free energy at 298.15 K (Hartree): -380.878164
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1723.161676815
Atomization energy at 298.15 K (kcal/mol): -1732.244242081
Atomization enthalpy at 298.15 K (kcal/mol): -1741.727158089
Atomization free energy at 298.15 K (kcal/mol): -1608.7667861151