Molecule SMILES: CC#CCC(=O)C#C
Rotational constants A, B, C (GHz): 8.31589, 0.8333, 0.76452
Dipole moment mu (Debye): 2.4428
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1428.694
Zero-point vibrational energy (Hartree): 0.102868
Internal energy at 0 K (Hartree): -345.357195
Internal energy at 298.15 K (Hartree): -345.347825
Enthalpy at 298.15 K (Hartree): -345.346881
Free energy at 298.15 K (Hartree): -345.393309
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1483.163957166
Atomization energy at 298.15 K (kcal/mol): -1489.7283288151
Atomization enthalpy at 298.15 K (kcal/mol): -1497.432884317
Atomization free energy at 298.15 K (kcal/mol): -1392.439960964