Molecule SMILES: CC#CCC(O)C#CC
Rotational constants A, B, C (GHz): 5.97762, 0.53813, 0.50645
Dipole moment mu (Debye): 1.6948
Isotropic polarizability alpha (Bohr^3): 91.22
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 2196.1323
Zero-point vibrational energy (Hartree): 0.154887
Internal energy at 0 K (Hartree): -385.840625
Internal energy at 298.15 K (Hartree): -385.82886
Enthalpy at 298.15 K (Hartree): -385.827916
Free energy at 298.15 K (Hartree): -385.881308
Heat capacity at 298.15 K (cal/mol K): 38.631
Atomization energy at 0 K (kcal/mol): -1881.98734226
Atomization energy at 298.15 K (kcal/mol): -1891.4922210831
Atomization enthalpy at 298.15 K (kcal/mol): -1902.161129101
Atomization free energy at 298.15 K (kcal/mol): -1758.26139273