Molecule SMILES: CC(C)(C#N)C(=O)N
Rotational constants A, B, C (GHz): 2.66293, 1.90215, 1.4616
Dipole moment mu (Debye): 0.666
Isotropic polarizability alpha (Bohr^3): 65.23
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 912.1952
Zero-point vibrational energy (Hartree): 0.128971
Internal energy at 0 K (Hartree): -379.980747
Internal energy at 298.15 K (Hartree): -379.971656
Enthalpy at 298.15 K (Hartree): -379.970711
Free energy at 298.15 K (Hartree): -380.014411
Heat capacity at 298.15 K (cal/mol K): 32.649
Atomization energy at 0 K (kcal/mol): -1576.5548666181
Atomization energy at 298.15 K (kcal/mol): -1585.070163748
Atomization enthalpy at 298.15 K (kcal/mol): -1593.960083751
Atomization free energy at 298.15 K (kcal/mol): -1470.306297756