Molecule SMILES: CC#CC(=O)C(=O)C#C
Rotational constants A, B, C (GHz): 4.51625, 0.82718, 0.70219
Dipole moment mu (Debye): 1.4513
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.1064
HOMO-LUMO gap (Hartree): 0.1522
Electronic spatial extent r2 (Bohr^2): 1528.2598
Zero-point vibrational energy (Hartree): 0.084362
Internal energy at 0 K (Hartree): -419.382715
Internal energy at 298.15 K (Hartree): -419.372766
Enthalpy at 298.15 K (Hartree): -419.371822
Free energy at 298.15 K (Hartree): -419.420704
Heat capacity at 298.15 K (cal/mol K): 32.463
Atomization energy at 0 K (kcal/mol): -1458.9967030491
Atomization energy at 298.15 K (kcal/mol): -1464.309194243
Atomization enthalpy at 298.15 K (kcal/mol): -1471.4201262311
Atomization free energy at 298.15 K (kcal/mol): -1373.437105917