Molecule SMILES: O=COCC1(CO1)C#C
Rotational constants A, B, C (GHz): 2.57681, 1.13151, 0.94147
Dipole moment mu (Debye): 4.9317
Isotropic polarizability alpha (Bohr^3): 68.74
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2799
Electronic spatial extent r2 (Bohr^2): 1251.525
Zero-point vibrational energy (Hartree): 0.109066
Internal energy at 0 K (Hartree): -457.715725
Internal energy at 298.15 K (Hartree): -457.706674
Enthalpy at 298.15 K (Hartree): -457.705729
Free energy at 298.15 K (Hartree): -457.750647
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1530.9450024621
Atomization energy at 298.15 K (kcal/mol): -1538.5974747171
Atomization enthalpy at 298.15 K (kcal/mol): -1546.893771206
Atomization free energy at 298.15 K (kcal/mol): -1429.8338497831