Molecule SMILES: CC(=O)COC(=N)C#N
Rotational constants A, B, C (GHz): 4.14837, 0.7932, 0.67147
Dipole moment mu (Debye): 4.8274
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1580.7127
Zero-point vibrational energy (Hartree): 0.109486
Internal energy at 0 K (Hartree): -453.967081
Internal energy at 298.15 K (Hartree): -453.957344
Enthalpy at 298.15 K (Hartree): -453.956399
Free energy at 298.15 K (Hartree): -454.004651
Heat capacity at 298.15 K (cal/mol K): 32.264
Atomization energy at 0 K (kcal/mol): -1527.7980448271
Atomization energy at 298.15 K (kcal/mol): -1535.019418399
Atomization enthalpy at 298.15 K (kcal/mol): -1543.315714888
Atomization free energy at 298.15 K (kcal/mol): -1427.988345814