Molecule SMILES: CC#CC(C=O)C#CC
Rotational constants A, B, C (GHz): 1.75082, 0.91073, 0.62442
Dipole moment mu (Debye): 3.0371
Isotropic polarizability alpha (Bohr^3): 88.43
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1798.3165
Zero-point vibrational energy (Hartree): 0.131113
Internal energy at 0 K (Hartree): -384.647188
Internal energy at 298.15 K (Hartree): -384.635902
Enthalpy at 298.15 K (Hartree): -384.634958
Free energy at 298.15 K (Hartree): -384.687585
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1760.9465037411
Atomization energy at 298.15 K (kcal/mol): -1768.9748538871
Atomization enthalpy at 298.15 K (kcal/mol): -1778.457769895
Atomization free energy at 298.15 K (kcal/mol): -1650.4120484091