Molecule SMILES: C#CC#CCCC=O
Rotational constants A, B, C (GHz): 14.35383, 0.5909, 0.57709
Dipole moment mu (Debye): 1.886
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1782.6575
Zero-point vibrational energy (Hartree): 0.103755
Internal energy at 0 K (Hartree): -345.359461
Internal energy at 298.15 K (Hartree): -345.350607
Enthalpy at 298.15 K (Hartree): -345.349662
Free energy at 298.15 K (Hartree): -345.393998
Heat capacity at 298.15 K (cal/mol K): 30.081
Atomization energy at 0 K (kcal/mol): -1484.58589256
Atomization energy at 298.15 K (kcal/mol): -1491.4740588531
Atomization enthalpy at 298.15 K (kcal/mol): -1499.177986846
Atomization free energy at 298.15 K (kcal/mol): -1392.8723146651