Molecule SMILES: CC1(CC(N1)C#N)C#C
Rotational constants A, B, C (GHz): 3.26959, 1.03276, 0.89699
Dipole moment mu (Debye): 4.822
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1305.4566
Zero-point vibrational energy (Hartree): 0.13461
Internal energy at 0 K (Hartree): -380.82623
Internal energy at 298.15 K (Hartree): -380.817246
Enthalpy at 298.15 K (Hartree): -380.816301
Free energy at 298.15 K (Hartree): -380.859929
Heat capacity at 298.15 K (cal/mol K): 33.672
Atomization energy at 0 K (kcal/mol): -1712.42186028
Atomization energy at 298.15 K (kcal/mol): -1721.8941086351
Atomization enthalpy at 298.15 K (kcal/mol): -1731.376397134
Atomization free energy at 298.15 K (kcal/mol): -1597.3241595001