Molecule SMILES: CC(OC=N)(C=O)C#N
Rotational constants A, B, C (GHz): 2.36451, 1.20569, 0.98594
Dipole moment mu (Debye): 2.0795
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2891
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1220.0325
Zero-point vibrational energy (Hartree): 0.108565
Internal energy at 0 K (Hartree): -453.948987
Internal energy at 298.15 K (Hartree): -453.9392
Enthalpy at 298.15 K (Hartree): -453.938256
Free energy at 298.15 K (Hartree): -453.984463
Heat capacity at 298.15 K (cal/mol K): 33.112
Atomization energy at 0 K (kcal/mol): -1516.443896981
Atomization energy at 298.15 K (kcal/mol): -1523.633895103
Atomization enthalpy at 298.15 K (kcal/mol): -1531.930819101
Atomization free energy at 298.15 K (kcal/mol): -1415.3201941221