Molecule SMILES: CC#CC(=O)CC#C
Rotational constants A, B, C (GHz): 7.69719, 0.83651, 0.76157
Dipole moment mu (Debye): 3.877
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0516
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1436.8596
Zero-point vibrational energy (Hartree): 0.10278
Internal energy at 0 K (Hartree): -345.359916
Internal energy at 298.15 K (Hartree): -345.350502
Enthalpy at 298.15 K (Hartree): -345.349558
Free energy at 298.15 K (Hartree): -345.397094
Heat capacity at 298.15 K (cal/mol K): 31.052
Atomization energy at 0 K (kcal/mol): -1484.871409155
Atomization energy at 298.15 K (kcal/mol): -1491.4081704081
Atomization enthalpy at 298.15 K (kcal/mol): -1499.11272591
Atomization free energy at 298.15 K (kcal/mol): -1394.815082529