Molecule SMILES: CC(CNC=O)C#N
Rotational constants A, B, C (GHz): 4.61004, 1.06148, 0.98633
Dipole moment mu (Debye): 4.8896
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1170.8903
Zero-point vibrational energy (Hartree): 0.130041
Internal energy at 0 K (Hartree): -379.965648
Internal energy at 298.15 K (Hartree): -379.956752
Enthalpy at 298.15 K (Hartree): -379.955807
Free energy at 298.15 K (Hartree): -380.000072
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1567.080108227
Atomization energy at 298.15 K (kcal/mol): -1575.717769612
Atomization enthalpy at 298.15 K (kcal/mol): -1584.607689615
Atomization free energy at 298.15 K (kcal/mol): -1461.308446205