Molecule SMILES: CC1(CN1CC#C)C#N
Rotational constants A, B, C (GHz): 4.06659, 0.98707, 0.92296
Dipole moment mu (Debye): 4.7867
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1276.9243
Zero-point vibrational energy (Hartree): 0.133408
Internal energy at 0 K (Hartree): -380.813663
Internal energy at 298.15 K (Hartree): -380.804252
Enthalpy at 298.15 K (Hartree): -380.803308
Free energy at 298.15 K (Hartree): -380.847796
Heat capacity at 298.15 K (cal/mol K): 34.364
Atomization energy at 0 K (kcal/mol): -1704.5359546771
Atomization energy at 298.15 K (kcal/mol): -1713.7402566891
Atomization enthalpy at 298.15 K (kcal/mol): -1723.223172697
Atomization free energy at 298.15 K (kcal/mol): -1589.7105928031