Molecule SMILES: OC(CC#CC=O)C#C
Rotational constants A, B, C (GHz): 6.70532, 0.55812, 0.52673
Dipole moment mu (Debye): 4.1762
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1953.4737
Zero-point vibrational energy (Hartree): 0.10823
Internal energy at 0 K (Hartree): -420.558816
Internal energy at 298.15 K (Hartree): -420.548631
Enthalpy at 298.15 K (Hartree): -420.547686
Free energy at 298.15 K (Hartree): -420.595972
Heat capacity at 298.15 K (cal/mol K): 34.237
Atomization energy at 0 K (kcal/mol): -1569.159045544
Atomization energy at 298.15 K (kcal/mol): -1576.100550102
Atomization enthalpy at 298.15 K (kcal/mol): -1584.396846591
Atomization free energy at 298.15 K (kcal/mol): -1469.705771643