Molecule SMILES: NC1(CO)CC1C#N
Rotational constants A, B, C (GHz): 4.87904, 1.22413, 1.13837
Dipole moment mu (Debye): 1.5971
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2815
Electronic spatial extent r2 (Bohr^2): 1045.5772
Zero-point vibrational energy (Hartree): 0.130555
Internal energy at 0 K (Hartree): -379.913014
Internal energy at 298.15 K (Hartree): -379.904643
Enthalpy at 298.15 K (Hartree): -379.903698
Free energy at 298.15 K (Hartree): -379.945768
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1534.051799521
Atomization energy at 298.15 K (kcal/mol): -1543.018903131
Atomization enthalpy at 298.15 K (kcal/mol): -1551.908823134
Atomization free energy at 298.15 K (kcal/mol): -1427.232197469