Molecule SMILES: CC(=O)C#CCC#C
Rotational constants A, B, C (GHz): 5.86247, 0.8076, 0.71614
Dipole moment mu (Debye): 3.4241
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1500.8748
Zero-point vibrational energy (Hartree): 0.103129
Internal energy at 0 K (Hartree): -345.355958
Internal energy at 298.15 K (Hartree): -345.346742
Enthalpy at 298.15 K (Hartree): -345.345797
Free energy at 298.15 K (Hartree): -345.392682
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1482.387728533
Atomization energy at 298.15 K (kcal/mol): -1489.048736568
Atomization enthalpy at 298.15 K (kcal/mol): -1496.752664561
Atomization free energy at 298.15 K (kcal/mol): -1392.046512821