Molecule SMILES: CC(C)(CC#N)C(=O)N
Rotational constants A, B, C (GHz): 3.05196, 1.05813, 0.95282
Dipole moment mu (Debye): 5.0558
Isotropic polarizability alpha (Bohr^3): 75.4
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1281.7871
Zero-point vibrational energy (Hartree): 0.156893
Internal energy at 0 K (Hartree): -419.268542
Internal energy at 298.15 K (Hartree): -419.257948
Enthalpy at 298.15 K (Hartree): -419.257003
Free energy at 298.15 K (Hartree): -419.304548
Heat capacity at 298.15 K (cal/mol K): 37.844
Atomization energy at 0 K (kcal/mol): -1852.9581484111
Atomization energy at 298.15 K (kcal/mol): -1863.1965852551
Atomization enthalpy at 298.15 K (kcal/mol): -1873.864865764
Atomization free energy at 298.15 K (kcal/mol): -1725.6811254501