Molecule SMILES: CN(C)C(C)(C=O)C#N
Rotational constants A, B, C (GHz): 1.81739, 1.66663, 1.11603
Dipole moment mu (Debye): 3.8297
Isotropic polarizability alpha (Bohr^3): 76.74
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.055
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1172.2018
Zero-point vibrational energy (Hartree): 0.155306
Internal energy at 0 K (Hartree): -419.206572
Internal energy at 298.15 K (Hartree): -419.195961
Enthalpy at 298.15 K (Hartree): -419.195017
Free energy at 298.15 K (Hartree): -419.242127
Heat capacity at 298.15 K (cal/mol K): 37.307
Atomization energy at 0 K (kcal/mol): -1814.071415681
Atomization energy at 298.15 K (kcal/mol): -1824.2991848721
Atomization enthalpy at 298.15 K (kcal/mol): -1834.96809289
Atomization free energy at 298.15 K (kcal/mol): -1686.511386161