Molecule SMILES: C#CCOC(=O)C#C
Rotational constants A, B, C (GHz): 5.55919, 1.03882, 0.88003
Dipole moment mu (Debye): 1.6396
Isotropic polarizability alpha (Bohr^3): 64.91
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1204.5497
Zero-point vibrational energy (Hartree): 0.080144
Internal energy at 0 K (Hartree): -381.286965
Internal energy at 298.15 K (Hartree): -381.27865
Enthalpy at 298.15 K (Hartree): -381.277706
Free energy at 298.15 K (Hartree): -381.320713
Heat capacity at 298.15 K (cal/mol K): 28.557
Atomization energy at 0 K (kcal/mol): -1302.7607672471
Atomization energy at 298.15 K (kcal/mol): -1308.209427894
Atomization enthalpy at 298.15 K (kcal/mol): -1314.727991386
Atomization free energy at 298.15 K (kcal/mol): -1223.667022851