Molecule SMILES: C(=O)C#CC#CC#N
Rotational constants A, B, C (GHz): 47.31512, 0.55858, 0.55206
Dipole moment mu (Debye): 2.648
Isotropic polarizability alpha (Bohr^3): 88.85
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.1283
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1771.6672
Zero-point vibrational energy (Hartree): 0.047464
Internal energy at 0 K (Hartree): -359.02647
Internal energy at 298.15 K (Hartree): -359.018836
Enthalpy at 298.15 K (Hartree): -359.017892
Free energy at 298.15 K (Hartree): -359.059078
Heat capacity at 298.15 K (cal/mol K): 24.54
Atomization energy at 0 K (kcal/mol): -1127.7121116251
Atomization energy at 298.15 K (kcal/mol): -1130.9224476691
Atomization enthalpy at 298.15 K (kcal/mol): -1135.662023146
Atomization free energy at 298.15 K (kcal/mol): -1067.9073663801