Molecule SMILES: CC(C)(C#N)NC(=O)N
Rotational constants A, B, C (GHz): 2.83946, 1.08857, 0.95116
Dipole moment mu (Debye): 2.6691
Isotropic polarizability alpha (Bohr^3): 73.07
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 1281.1511
Zero-point vibrational energy (Hartree): 0.146267
Internal energy at 0 K (Hartree): -435.325006
Internal energy at 298.15 K (Hartree): -435.314895
Enthalpy at 298.15 K (Hartree): -435.313951
Free energy at 298.15 K (Hartree): -435.359646
Heat capacity at 298.15 K (cal/mol K): 37.093
Atomization energy at 0 K (kcal/mol): -1739.785645243
Atomization energy at 298.15 K (kcal/mol): -1749.437988681
Atomization enthalpy at 298.15 K (kcal/mol): -1759.513900694
Atomization free energy at 298.15 K (kcal/mol): -1618.028818955