Molecule SMILES: CC#CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.64605, 1.26929, 0.89825
Dipole moment mu (Debye): 2.7063
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1251.871
Zero-point vibrational energy (Hartree): 0.102741
Internal energy at 0 K (Hartree): -345.346259
Internal energy at 298.15 K (Hartree): -345.336836
Enthalpy at 298.15 K (Hartree): -345.335892
Free energy at 298.15 K (Hartree): -345.382586
Heat capacity at 298.15 K (cal/mol K): 31.115
Atomization energy at 0 K (kcal/mol): -1476.301518742
Atomization energy at 298.15 K (kcal/mol): -1482.8326324141
Atomization enthalpy at 298.15 K (kcal/mol): -1490.537187916
Atomization free energy at 298.15 K (kcal/mol): -1385.7111819571