Molecule SMILES: CC(C)(C#N)C(=O)NC
Rotational constants A, B, C (GHz): 2.14329, 1.36268, 1.02342
Dipole moment mu (Debye): 0.8966
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1252.7977
Zero-point vibrational energy (Hartree): 0.157171
Internal energy at 0 K (Hartree): -419.265489
Internal energy at 298.15 K (Hartree): -419.254819
Enthalpy at 298.15 K (Hartree): -419.253875
Free energy at 298.15 K (Hartree): -419.3018
Heat capacity at 298.15 K (cal/mol K): 37.295
Atomization energy at 0 K (kcal/mol): -1851.042363434
Atomization energy at 298.15 K (kcal/mol): -1861.233109594
Atomization enthalpy at 298.15 K (kcal/mol): -1871.902017612
Atomization free energy at 298.15 K (kcal/mol): -1723.956730718