Molecule SMILES: NC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 6.59515, 0.84132, 0.78813
Dipole moment mu (Debye): 3.1397
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1392.0447
Zero-point vibrational energy (Hartree): 0.106991
Internal energy at 0 K (Hartree): -378.692978
Internal energy at 298.15 K (Hartree): -378.684447
Enthalpy at 298.15 K (Hartree): -378.683503
Free energy at 298.15 K (Hartree): -378.727517
Heat capacity at 298.15 K (cal/mol K): 28.924
Atomization energy at 0 K (kcal/mol): -1396.319849111
Atomization energy at 298.15 K (kcal/mol): -1403.409445793
Atomization enthalpy at 298.15 K (kcal/mol): -1411.114001295
Atomization free energy at 298.15 K (kcal/mol): -1303.991312396