Molecule SMILES: CC1CNC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.90998, 1.72961, 1.18006
Dipole moment mu (Debye): 3.1582
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1109.9533
Zero-point vibrational energy (Hartree): 0.134705
Internal energy at 0 K (Hartree): -380.821555
Internal energy at 298.15 K (Hartree): -380.812461
Enthalpy at 298.15 K (Hartree): -380.811517
Free energy at 298.15 K (Hartree): -380.855167
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1709.488255705
Atomization energy at 298.15 K (kcal/mol): -1718.89147807
Atomization enthalpy at 298.15 K (kcal/mol): -1728.374394078
Atomization free energy at 298.15 K (kcal/mol): -1594.335961642