Molecule SMILES: CC#CCC#CC=O
Rotational constants A, B, C (GHz): 7.19463, 0.63365, 0.58657
Dipole moment mu (Debye): 4.0855
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1798.4375
Zero-point vibrational energy (Hartree): 0.103611
Internal energy at 0 K (Hartree): -345.355166
Internal energy at 298.15 K (Hartree): -345.345592
Enthalpy at 298.15 K (Hartree): -345.344647
Free energy at 298.15 K (Hartree): -345.392806
Heat capacity at 298.15 K (cal/mol K): 30.231
Atomization energy at 0 K (kcal/mol): -1481.890741405
Atomization energy at 298.15 K (kcal/mol): -1488.3271012181
Atomization enthalpy at 298.15 K (kcal/mol): -1496.031029211
Atomization free energy at 298.15 K (kcal/mol): -1392.1243239371