Molecule SMILES: CCC#CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.66794, 0.7339, 0.5961
Dipole moment mu (Debye): 4.3395
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1834.4455
Zero-point vibrational energy (Hartree): 0.131368
Internal energy at 0 K (Hartree): -421.814224
Internal energy at 298.15 K (Hartree): -421.803578
Enthalpy at 298.15 K (Hartree): -421.802634
Free energy at 298.15 K (Hartree): -421.853837
Heat capacity at 298.15 K (cal/mol K): 34.765
Atomization energy at 0 K (kcal/mol): -1729.0872443021
Atomization energy at 298.15 K (kcal/mol): -1737.5165726991
Atomization enthalpy at 298.15 K (kcal/mol): -1746.9994887071
Atomization free energy at 298.15 K (kcal/mol): -1617.8047982421