Molecule SMILES: OC(CC=O)(C=O)C#N
Rotational constants A, B, C (GHz): 2.41476, 1.15743, 0.94291
Dipole moment mu (Debye): 3.5191
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0814
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1223.4191
Zero-point vibrational energy (Hartree): 0.096456
Internal energy at 0 K (Hartree): -473.836016
Internal energy at 298.15 K (Hartree): -473.826539
Enthalpy at 298.15 K (Hartree): -473.825594
Free energy at 298.15 K (Hartree): -473.871438
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -1457.8245162371
Atomization energy at 298.15 K (kcal/mol): -1464.320489405
Atomization enthalpy at 298.15 K (kcal/mol): -1472.023789889
Atomization free energy at 298.15 K (kcal/mol): -1363.4044920251