Molecule SMILES: C#CC1C2N1CC21CN1
Rotational constants A, B, C (GHz): 4.82157, 0.99175, 0.916
Dipole moment mu (Debye): 2.1174
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1277.7528
Zero-point vibrational energy (Hartree): 0.13548
Internal energy at 0 K (Hartree): -380.750379
Internal energy at 298.15 K (Hartree): -380.742461
Enthalpy at 298.15 K (Hartree): -380.741517
Free energy at 298.15 K (Hartree): -380.782723
Heat capacity at 298.15 K (cal/mol K): 30.932
Atomization energy at 0 K (kcal/mol): -1664.824675121
Atomization energy at 298.15 K (kcal/mol): -1674.9658480701
Atomization enthalpy at 298.15 K (kcal/mol): -1684.448764078
Atomization free energy at 298.15 K (kcal/mol): -1548.876699646