Molecule SMILES: COCC#CC#CC=O
Rotational constants A, B, C (GHz): 17.01351, 0.38228, 0.37565
Dipole moment mu (Debye): 4.5919
Isotropic polarizability alpha (Bohr^3): 97.57
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0838
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 2735.9813
Zero-point vibrational energy (Hartree): 0.109065
Internal energy at 0 K (Hartree): -420.56349
Internal energy at 298.15 K (Hartree): -420.553342
Enthalpy at 298.15 K (Hartree): -420.552397
Free energy at 298.15 K (Hartree): -420.600646
Heat capacity at 298.15 K (cal/mol K): 32.721
Atomization energy at 0 K (kcal/mol): -1572.0920226101
Atomization energy at 298.15 K (kcal/mol): -1579.056745001
Atomization enthalpy at 298.15 K (kcal/mol): -1587.35304149
Atomization free energy at 298.15 K (kcal/mol): -1472.6387487091