Molecule SMILES: CC(=O)CCC(=O)C#C
Rotational constants A, B, C (GHz): 4.24593, 0.7026, 0.61801
Dipole moment mu (Debye): 1.3026
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1740.3773
Zero-point vibrational energy (Hartree): 0.130765
Internal energy at 0 K (Hartree): -421.830812
Internal energy at 298.15 K (Hartree): -421.820391
Enthalpy at 298.15 K (Hartree): -421.819446
Free energy at 298.15 K (Hartree): -421.868852
Heat capacity at 298.15 K (cal/mol K): 35.287
Atomization energy at 0 K (kcal/mol): -1739.4963635941
Atomization energy at 298.15 K (kcal/mol): -1748.066881516
Atomization enthalpy at 298.15 K (kcal/mol): -1757.5491700151
Atomization free energy at 298.15 K (kcal/mol): -1627.226845877