Molecule SMILES: C(CO)C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.76114, 0.60143, 0.52188
Dipole moment mu (Debye): 4.8123
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): -0.1069
HOMO-LUMO gap (Hartree): 0.1871
Electronic spatial extent r2 (Bohr^2): 1950.9744
Zero-point vibrational energy (Hartree): 0.098233
Internal energy at 0 K (Hartree): -436.66404
Internal energy at 298.15 K (Hartree): -436.654198
Enthalpy at 298.15 K (Hartree): -436.653253
Free energy at 298.15 K (Hartree): -436.701627
Heat capacity at 298.15 K (cal/mol K): 32.155
Atomization energy at 0 K (kcal/mol): -1486.5838812161
Atomization energy at 298.15 K (kcal/mol): -1492.8514411081
Atomization enthalpy at 298.15 K (kcal/mol): -1500.554741592
Atomization free energy at 298.15 K (kcal/mol): -1393.778437661