Molecule SMILES: CN=C1CC(C)C(=O)N1
Rotational constants A, B, C (GHz): 3.29462, 1.11798, 0.86714
Dipole moment mu (Debye): 0.8909
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1350.4589
Zero-point vibrational energy (Hartree): 0.159488
Internal energy at 0 K (Hartree): -419.273942
Internal energy at 298.15 K (Hartree): -419.264677
Enthalpy at 298.15 K (Hartree): -419.263732
Free energy at 298.15 K (Hartree): -419.308621
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1856.346697011
Atomization energy at 298.15 K (kcal/mol): -1867.4190933161
Atomization enthalpy at 298.15 K (kcal/mol): -1878.087373825
Atomization free energy at 298.15 K (kcal/mol): -1728.2369696071