Molecule SMILES: C(=O)C(C=O)(C#N)C#N
Rotational constants A, B, C (GHz): 1.86964, 1.44606, 1.31804
Dipole moment mu (Debye): 2.7008
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.3119
LUMO energy (Hartree): -0.1159
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1035.8077
Zero-point vibrational energy (Hartree): 0.061654
Internal energy at 0 K (Hartree): -451.553321
Internal energy at 298.15 K (Hartree): -451.544187
Enthalpy at 298.15 K (Hartree): -451.543242
Free energy at 298.15 K (Hartree): -451.588727
Heat capacity at 298.15 K (cal/mol K): 29.521
Atomization energy at 0 K (kcal/mol): -1268.8451608151
Atomization energy at 298.15 K (kcal/mol): -1272.8907113381
Atomization enthalpy at 298.15 K (kcal/mol): -1278.8150238071
Atomization free energy at 298.15 K (kcal/mol): -1194.41945587