Molecule SMILES: C#CC1CN(C1)C(=O)N
Rotational constants A, B, C (GHz): 4.81553, 0.87583, 0.789
Dipole moment mu (Debye): 3.3016
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1412.3073
Zero-point vibrational energy (Hartree): 0.1357
Internal energy at 0 K (Hartree): -417.995043
Internal energy at 298.15 K (Hartree): -417.985988
Enthalpy at 298.15 K (Hartree): -417.985044
Free energy at 298.15 K (Hartree): -418.029517
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1681.677684334
Atomization energy at 298.15 K (kcal/mol): -1691.104752041
Atomization enthalpy at 298.15 K (kcal/mol): -1700.587668049
Atomization free energy at 298.15 K (kcal/mol): -1566.810279357