Molecule SMILES: C#CC(CO)(CO)C#C
Rotational constants A, B, C (GHz): 1.8063, 1.4347, 1.19019
Dipole moment mu (Debye): 3.2082
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1169.6612
Zero-point vibrational energy (Hartree): 0.130466
Internal energy at 0 K (Hartree): -421.727052
Internal energy at 298.15 K (Hartree): -421.716116
Enthalpy at 298.15 K (Hartree): -421.715172
Free energy at 298.15 K (Hartree): -421.762798
Heat capacity at 298.15 K (cal/mol K): 38.456
Atomization energy at 0 K (kcal/mol): -1674.3860297541
Atomization energy at 298.15 K (kcal/mol): -1682.6333805411
Atomization enthalpy at 298.15 K (kcal/mol): -1692.116296549
Atomization free energy at 298.15 K (kcal/mol): -1560.677006391