Molecule SMILES: C(C=O)C#CC(=O)CO
Rotational constants A, B, C (GHz): 6.08768, 0.51469, 0.49059
Dipole moment mu (Debye): 2.6026
Isotropic polarizability alpha (Bohr^3): 75.86
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0726
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 2106.1272
Zero-point vibrational energy (Hartree): 0.108224
Internal energy at 0 K (Hartree): -457.750353
Internal energy at 298.15 K (Hartree): -457.740358
Enthalpy at 298.15 K (Hartree): -457.739413
Free energy at 298.15 K (Hartree): -457.788081
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -1552.6743841141
Atomization energy at 298.15 K (kcal/mol): -1559.734487873
Atomization enthalpy at 298.15 K (kcal/mol): -1568.030784362
Atomization free energy at 298.15 K (kcal/mol): -1453.324021689