Molecule SMILES: CC1OCOC1C#C
Rotational constants A, B, C (GHz): 2.81643, 2.11535, 1.45982
Dipole moment mu (Debye): 1.1988
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 887.269
Zero-point vibrational energy (Hartree): 0.129328
Internal energy at 0 K (Hartree): -383.702954
Internal energy at 298.15 K (Hartree): -383.694943
Enthalpy at 298.15 K (Hartree): -383.693999
Free energy at 298.15 K (Hartree): -383.735774
Heat capacity at 298.15 K (cal/mol K): 28.883
Atomization energy at 0 K (kcal/mol): -1563.11236882
Atomization energy at 298.15 K (kcal/mol): -1572.306003179
Atomization enthalpy at 298.15 K (kcal/mol): -1581.196550691
Atomization free energy at 298.15 K (kcal/mol): -1456.694372528