Molecule SMILES: CC1NCC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.90121, 1.54836, 1.26791
Dipole moment mu (Debye): 3.3288
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1112.3266
Zero-point vibrational energy (Hartree): 0.134651
Internal energy at 0 K (Hartree): -380.824022
Internal energy at 298.15 K (Hartree): -380.814881
Enthalpy at 298.15 K (Hartree): -380.813937
Free energy at 298.15 K (Hartree): -380.857767
Heat capacity at 298.15 K (cal/mol K): 33.673
Atomization energy at 0 K (kcal/mol): -1711.036320408
Atomization energy at 298.15 K (kcal/mol): -1720.4100498501
Atomization enthalpy at 298.15 K (kcal/mol): -1729.892965858
Atomization free energy at 298.15 K (kcal/mol): -1595.9674850421