Molecule SMILES: O=C(C#C)C1CC(=O)O1
Rotational constants A, B, C (GHz): 2.89592, 1.28163, 1.0152
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 65.03
HOMO energy (Hartree): -0.284
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 1116.9774
Zero-point vibrational energy (Hartree): 0.08686
Internal energy at 0 K (Hartree): -456.558276
Internal energy at 298.15 K (Hartree): -456.550062
Enthalpy at 298.15 K (Hartree): -456.549118
Free energy at 298.15 K (Hartree): -456.592268
Heat capacity at 298.15 K (cal/mol K): 28.846
Atomization energy at 0 K (kcal/mol): -1432.4869578351
Atomization energy at 298.15 K (kcal/mol): -1438.8875496351
Atomization enthalpy at 298.15 K (kcal/mol): -1445.998481623
Atomization free energy at 298.15 K (kcal/mol): -1344.1631835581