Molecule SMILES: CCC#CC(CO)C#C
Rotational constants A, B, C (GHz): 3.07685, 0.67837, 0.58709
Dipole moment mu (Debye): 1.6446
Isotropic polarizability alpha (Bohr^3): 87.41
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1925.1926
Zero-point vibrational energy (Hartree): 0.15611
Internal energy at 0 K (Hartree): -385.826339
Internal energy at 298.15 K (Hartree): -385.815509
Enthalpy at 298.15 K (Hartree): -385.814564
Free energy at 298.15 K (Hartree): -385.864313
Heat capacity at 298.15 K (cal/mol K): 37.863
Atomization energy at 0 K (kcal/mol): -1873.0227486861
Atomization energy at 298.15 K (kcal/mol): -1883.1143484241
Atomization enthalpy at 298.15 K (kcal/mol): -1893.782628933
Atomization free energy at 298.15 K (kcal/mol): -1747.5968772751