Molecule SMILES: CNC(=O)C#CC1CN1
Rotational constants A, B, C (GHz): 5.87553, 0.59793, 0.5666
Dipole moment mu (Debye): 3.1881
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1945.8395
Zero-point vibrational energy (Hartree): 0.135453
Internal energy at 0 K (Hartree): -417.977543
Internal energy at 298.15 K (Hartree): -417.967643
Enthalpy at 298.15 K (Hartree): -417.966699
Free energy at 298.15 K (Hartree): -418.014558
Heat capacity at 298.15 K (cal/mol K): 33.353
Atomization energy at 0 K (kcal/mol): -1670.6962768341
Atomization energy at 298.15 K (kcal/mol): -1679.593099436
Atomization enthalpy at 298.15 K (kcal/mol): -1689.076015444
Atomization free energy at 298.15 K (kcal/mol): -1557.423372226