Molecule SMILES: C1CN1CC#CC(=O)N
Rotational constants A, B, C (GHz): 3.8766, 0.75898, 0.67063
Dipole moment mu (Debye): 3.2522
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.022
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1642.6664
Zero-point vibrational energy (Hartree): 0.134514
Internal energy at 0 K (Hartree): -417.972195
Internal energy at 298.15 K (Hartree): -417.962209
Enthalpy at 298.15 K (Hartree): -417.961265
Free energy at 298.15 K (Hartree): -418.010003
Heat capacity at 298.15 K (cal/mol K): 33.843
Atomization energy at 0 K (kcal/mol): -1667.340358702
Atomization energy at 298.15 K (kcal/mol): -1676.18321553
Atomization enthalpy at 298.15 K (kcal/mol): -1685.666131538
Atomization free energy at 298.15 K (kcal/mol): -1554.565068731