Molecule SMILES: CC1CC(C#N)C(=O)N1
Rotational constants A, B, C (GHz): 2.00396, 1.67489, 1.17986
Dipole moment mu (Debye): 5.7729
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1095.921
Zero-point vibrational energy (Hartree): 0.137457
Internal energy at 0 K (Hartree): -418.073859
Internal energy at 298.15 K (Hartree): -418.06542
Enthalpy at 298.15 K (Hartree): -418.064476
Free energy at 298.15 K (Hartree): -418.107285
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1731.1354336781
Atomization energy at 298.15 K (kcal/mol): -1740.9490469291
Atomization enthalpy at 298.15 K (kcal/mol): -1750.4319629371
Atomization free energy at 298.15 K (kcal/mol): -1615.610399269