Molecule SMILES: OC1C2OC2C1C#C
Rotational constants A, B, C (GHz): 3.32935, 2.02284, 1.60368
Dipole moment mu (Debye): 1.9173
Isotropic polarizability alpha (Bohr^3): 62.7
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.036
HOMO-LUMO gap (Hartree): 0.2855
Electronic spatial extent r2 (Bohr^2): 810.3188
Zero-point vibrational energy (Hartree): 0.10561
Internal energy at 0 K (Hartree): -382.456693
Internal energy at 298.15 K (Hartree): -382.449472
Enthalpy at 298.15 K (Hartree): -382.448528
Free energy at 298.15 K (Hartree): -382.48813
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1408.923994885
Atomization energy at 298.15 K (kcal/mol): -1416.836255866
Atomization enthalpy at 298.15 K (kcal/mol): -1424.540811368
Atomization free energy at 298.15 K (kcal/mol): -1315.009115418