Molecule SMILES: C#CC#CCC=O
Rotational constants A, B, C (GHz): 15.96205, 0.91202, 0.87585
Dipole moment mu (Debye): 1.8692
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1195.3475
Zero-point vibrational energy (Hartree): 0.075151
Internal energy at 0 K (Hartree): -306.070291
Internal energy at 298.15 K (Hartree): -306.062773
Enthalpy at 298.15 K (Hartree): -306.061829
Free energy at 298.15 K (Hartree): -306.102582
Heat capacity at 298.15 K (cal/mol K): 25.31
Atomization energy at 0 K (kcal/mol): -1207.319785892
Atomization energy at 298.15 K (kcal/mol): -1212.380018468
Atomization enthalpy at 298.15 K (kcal/mol): -1218.306213464
Atomization free energy at 298.15 K (kcal/mol): -1136.69490296