Molecule SMILES: OC(C=O)C#CC#N
Rotational constants A, B, C (GHz): 6.02429, 0.85932, 0.79029
Dipole moment mu (Debye): 3.7296
Isotropic polarizability alpha (Bohr^3): 65.98
HOMO energy (Hartree): -0.2918
LUMO energy (Hartree): -0.079
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1312.9154
Zero-point vibrational energy (Hartree): 0.070124
Internal energy at 0 K (Hartree): -397.380117
Internal energy at 298.15 K (Hartree): -397.37224
Enthalpy at 298.15 K (Hartree): -397.371296
Free energy at 298.15 K (Hartree): -397.413216
Heat capacity at 298.15 K (cal/mol K): 26.61
Atomization energy at 0 K (kcal/mol): -1212.610314271
Atomization energy at 298.15 K (kcal/mol): -1217.444643607
Atomization enthalpy at 298.15 K (kcal/mol): -1223.370211094
Atomization free energy at 298.15 K (kcal/mol): -1139.486690501