Molecule SMILES: OC1C(OC=O)C1C#C
Rotational constants A, B, C (GHz): 2.52607, 1.2305, 1.09132
Dipole moment mu (Debye): 3.9767
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1148.0012
Zero-point vibrational energy (Hartree): 0.109284
Internal energy at 0 K (Hartree): -457.718693
Internal energy at 298.15 K (Hartree): -457.709704
Enthalpy at 298.15 K (Hartree): -457.70876
Free energy at 298.15 K (Hartree): -457.752774
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1532.807449174
Atomization energy at 298.15 K (kcal/mol): -1540.498826987
Atomization enthalpy at 298.15 K (kcal/mol): -1548.795750985
Atomization free energy at 298.15 K (kcal/mol): -1431.168561426