Molecule SMILES: C#CC#CC#CC=O
Rotational constants A, B, C (GHz): 48.41504, 0.56091, 0.55449
Dipole moment mu (Debye): 3.6667
Isotropic polarizability alpha (Bohr^3): 100.86
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.1043
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1801.5943
Zero-point vibrational energy (Hartree): 0.057802
Internal energy at 0 K (Hartree): -342.932283
Internal energy at 298.15 K (Hartree): -342.924293
Enthalpy at 298.15 K (Hartree): -342.923348
Free energy at 298.15 K (Hartree): -342.965013
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -1217.213092786
Atomization energy at 298.15 K (kcal/mol): -1221.089215879
Atomization enthalpy at 298.15 K (kcal/mol): -1226.421159852
Atomization free energy at 298.15 K (kcal/mol): -1151.1075296721