Molecule SMILES: CCC#CCC#CC=O
Rotational constants A, B, C (GHz): 6.93052, 0.43317, 0.41078
Dipole moment mu (Debye): 4.1538
Isotropic polarizability alpha (Bohr^3): 89.68
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 2559.4954
Zero-point vibrational energy (Hartree): 0.132491
Internal energy at 0 K (Hartree): -384.642902
Internal energy at 298.15 K (Hartree): -384.632206
Enthalpy at 298.15 K (Hartree): -384.631262
Free energy at 298.15 K (Hartree): -384.681846
Heat capacity at 298.15 K (cal/mol K): 34.913
Atomization energy at 0 K (kcal/mol): -1758.2570001671
Atomization energy at 298.15 K (kcal/mol): -1766.6555806231
Atomization enthalpy at 298.15 K (kcal/mol): -1776.138496631
Atomization free energy at 298.15 K (kcal/mol): -1646.8107742581