Molecule SMILES: CCC(C=O)C(=O)C#C
Rotational constants A, B, C (GHz): 2.25984, 1.03224, 0.932
Dipole moment mu (Debye): 2.8249
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0756
HOMO-LUMO gap (Hartree): 0.1786
Electronic spatial extent r2 (Bohr^2): 1360.6843
Zero-point vibrational energy (Hartree): 0.131426
Internal energy at 0 K (Hartree): -421.813528
Internal energy at 298.15 K (Hartree): -421.803233
Enthalpy at 298.15 K (Hartree): -421.802289
Free energy at 298.15 K (Hartree): -421.85072
Heat capacity at 298.15 K (cal/mol K): 35.047
Atomization energy at 0 K (kcal/mol): -1728.6504980381
Atomization energy at 298.15 K (kcal/mol): -1737.300082094
Atomization enthalpy at 298.15 K (kcal/mol): -1746.782998102
Atomization free energy at 298.15 K (kcal/mol): -1615.8488526891