Molecule SMILES: CC(=O)OC(=NC)C#N
Rotational constants A, B, C (GHz): 2.8651, 1.11821, 0.91819
Dipole moment mu (Debye): 2.8651
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.0675
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1297.8467
Zero-point vibrational energy (Hartree): 0.108957
Internal energy at 0 K (Hartree): -453.983662
Internal energy at 298.15 K (Hartree): -453.973765
Enthalpy at 298.15 K (Hartree): -453.972821
Free energy at 298.15 K (Hartree): -454.019808
Heat capacity at 298.15 K (cal/mol K): 32.802
Atomization energy at 0 K (kcal/mol): -1538.202771556
Atomization energy at 298.15 K (kcal/mol): -1545.323743688
Atomization enthalpy at 298.15 K (kcal/mol): -1553.620667686
Atomization free energy at 298.15 K (kcal/mol): -1437.499499727