Molecule SMILES: CCC(=O)C(=O)CC#C
Rotational constants A, B, C (GHz): 4.99975, 0.77668, 0.68054
Dipole moment mu (Debye): 0.7674
Isotropic polarizability alpha (Bohr^3): 75.96
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1557
Electronic spatial extent r2 (Bohr^2): 1619.5931
Zero-point vibrational energy (Hartree): 0.130782
Internal energy at 0 K (Hartree): -421.825621
Internal energy at 298.15 K (Hartree): -421.81522
Enthalpy at 298.15 K (Hartree): -421.814275
Free energy at 298.15 K (Hartree): -421.862789
Heat capacity at 298.15 K (cal/mol K): 35.593
Atomization energy at 0 K (kcal/mol): -1736.2389643751
Atomization energy at 298.15 K (kcal/mol): -1744.822032477
Atomization enthalpy at 298.15 K (kcal/mol): -1754.304320976
Atomization free energy at 298.15 K (kcal/mol): -1623.42225881