Molecule SMILES: C#CC(=O)C#CCCO
Rotational constants A, B, C (GHz): 3.72405, 0.59947, 0.51969
Dipole moment mu (Debye): 4.6407
Isotropic polarizability alpha (Bohr^3): 81.6
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1985.4498
Zero-point vibrational energy (Hartree): 0.108888
Internal energy at 0 K (Hartree): -420.564183
Internal energy at 298.15 K (Hartree): -420.554037
Enthalpy at 298.15 K (Hartree): -420.553092
Free energy at 298.15 K (Hartree): -420.602234
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1572.5268863471
Atomization energy at 298.15 K (kcal/mol): -1579.492863756
Atomization enthalpy at 298.15 K (kcal/mol): -1587.789160245
Atomization free energy at 298.15 K (kcal/mol): -1473.635233001