Molecule SMILES: OC(CC#C)C#CC=O
Rotational constants A, B, C (GHz): 5.08333, 0.5948, 0.54382
Dipole moment mu (Debye): 2.3748
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2719
LUMO energy (Hartree): -0.0714
HOMO-LUMO gap (Hartree): 0.2005
Electronic spatial extent r2 (Bohr^2): 1899.1287
Zero-point vibrational energy (Hartree): 0.108161
Internal energy at 0 K (Hartree): -420.557501
Internal energy at 298.15 K (Hartree): -420.547314
Enthalpy at 298.15 K (Hartree): -420.54637
Free energy at 298.15 K (Hartree): -420.594295
Heat capacity at 298.15 K (cal/mol K): 34.337
Atomization energy at 0 K (kcal/mol): -1568.3338712091
Atomization energy at 298.15 K (kcal/mol): -1575.2741207491
Atomization enthalpy at 298.15 K (kcal/mol): -1583.571044747
Atomization free energy at 298.15 K (kcal/mol): -1468.6534390501