Molecule SMILES: CC(=O)C#CC#CC#C
Rotational constants A, B, C (GHz): 10.15092, 0.46512, 0.44596
Dipole moment mu (Debye): 3.2311
Isotropic polarizability alpha (Bohr^3): 112.77
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0935
HOMO-LUMO gap (Hartree): 0.1585
Electronic spatial extent r2 (Bohr^2): 2282.4304
Zero-point vibrational energy (Hartree): 0.085779
Internal energy at 0 K (Hartree): -382.234827
Internal energy at 298.15 K (Hartree): -382.225373
Enthalpy at 298.15 K (Hartree): -382.224429
Free energy at 298.15 K (Hartree): -382.270217
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1502.87150482
Atomization energy at 298.15 K (kcal/mol): -1508.495240478
Atomization enthalpy at 298.15 K (kcal/mol): -1515.606172466
Atomization free energy at 298.15 K (kcal/mol): -1415.937035469