Molecule SMILES: CC(CC#N)C(N)=O
Rotational constants A, B, C (GHz): 4.46336, 1.11637, 1.02465
Dipole moment mu (Debye): 4.9191
Isotropic polarizability alpha (Bohr^3): 65.39
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1138.2771
Zero-point vibrational energy (Hartree): 0.129429
Internal energy at 0 K (Hartree): -379.980046
Internal energy at 298.15 K (Hartree): -379.970816
Enthalpy at 298.15 K (Hartree): -379.969872
Free energy at 298.15 K (Hartree): -380.014777
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1576.1149828091
Atomization energy at 298.15 K (kcal/mol): -1584.5430561881
Atomization enthalpy at 298.15 K (kcal/mol): -1593.4336037
Atomization free energy at 298.15 K (kcal/mol): -1470.53596605