Molecule SMILES: CC(=O)C#CC#N
Rotational constants A, B, C (GHz): 10.15779, 1.10653, 1.00403
Dipole moment mu (Debye): 3.6118
Isotropic polarizability alpha (Bohr^3): 62.85
HOMO energy (Hartree): -0.2917
LUMO energy (Hartree): -0.1061
HOMO-LUMO gap (Hartree): 0.1856
Electronic spatial extent r2 (Bohr^2): 1047.2237
Zero-point vibrational energy (Hartree): 0.064928
Internal energy at 0 K (Hartree): -322.175807
Internal energy at 298.15 K (Hartree): -322.168583
Enthalpy at 298.15 K (Hartree): -322.167638
Free energy at 298.15 K (Hartree): -322.207693
Heat capacity at 298.15 K (cal/mol K): 23.6
Atomization energy at 0 K (kcal/mol): -1124.9278541921
Atomization energy at 298.15 K (kcal/mol): -1129.283394161
Atomization enthalpy at 298.15 K (kcal/mol): -1134.615965643
Atomization free energy at 298.15 K (kcal/mol): -1060.426204082