Molecule SMILES: CC(NC(C)C#N)C=O
Rotational constants A, B, C (GHz): 3.15849, 0.81809, 0.6845
Dipole moment mu (Debye): 3.6886
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1605.0873
Zero-point vibrational energy (Hartree): 0.156259
Internal energy at 0 K (Hartree): -419.217717
Internal energy at 298.15 K (Hartree): -419.207157
Enthalpy at 298.15 K (Hartree): -419.206213
Free energy at 298.15 K (Hartree): -419.254781
Heat capacity at 298.15 K (cal/mol K): 36.611
Atomization energy at 0 K (kcal/mol): -1821.065003486
Atomization energy at 298.15 K (kcal/mol): -1831.324775636
Atomization enthalpy at 298.15 K (kcal/mol): -1841.993683654
Atomization free energy at 298.15 K (kcal/mol): -1694.451885047