Molecule SMILES: CC(=O)CC(C=O)C#C
Rotational constants A, B, C (GHz): 2.52954, 1.08494, 0.78784
Dipole moment mu (Debye): 5.001
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1414.5866
Zero-point vibrational energy (Hartree): 0.130536
Internal energy at 0 K (Hartree): -421.819373
Internal energy at 298.15 K (Hartree): -421.809064
Enthalpy at 298.15 K (Hartree): -421.80812
Free energy at 298.15 K (Hartree): -421.855751
Heat capacity at 298.15 K (cal/mol K): 35.494
Atomization energy at 0 K (kcal/mol): -1732.3182881431
Atomization energy at 298.15 K (kcal/mol): -1740.9590870731
Atomization enthalpy at 298.15 K (kcal/mol): -1750.442003081
Atomization free energy at 298.15 K (kcal/mol): -1619.005850468