Molecule SMILES: CCCC(=O)CC#CC
Rotational constants A, B, C (GHz): 6.94769, 0.5246, 0.49587
Dipole moment mu (Debye): 2.1462
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 2277.832
Zero-point vibrational energy (Hartree): 0.178147
Internal energy at 0 K (Hartree): -387.095861
Internal energy at 298.15 K (Hartree): -387.084212
Enthalpy at 298.15 K (Hartree): -387.083268
Free energy at 298.15 K (Hartree): -387.13611
Heat capacity at 298.15 K (cal/mol K): 38.779
Atomization energy at 0 K (kcal/mol): -2041.8076094701
Atomization energy at 298.15 K (kcal/mol): -2053.162384825
Atomization enthalpy at 298.15 K (kcal/mol): -2065.017284853
Atomization free energy at 298.15 K (kcal/mol): -1904.438359262