Molecule SMILES: OC1(C#C)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.46092, 1.81156, 1.18749
Dipole moment mu (Debye): 3.3485
Isotropic polarizability alpha (Bohr^3): 64.7
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 977.9453
Zero-point vibrational energy (Hartree): 0.085448
Internal energy at 0 K (Hartree): -456.446422
Internal energy at 298.15 K (Hartree): -456.43847
Enthalpy at 298.15 K (Hartree): -456.437526
Free energy at 298.15 K (Hartree): -456.478742
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1362.2975661491
Atomization energy at 298.15 K (kcal/mol): -1368.8625653071
Atomization enthalpy at 298.15 K (kcal/mol): -1375.973497295
Atomization free energy at 298.15 K (kcal/mol): -1272.9245968241