Molecule SMILES: OC12COC1C(C2)C#N
Rotational constants A, B, C (GHz): 3.13719, 1.24905, 1.05959
Dipole moment mu (Debye): 3.1844
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1125.5987
Zero-point vibrational energy (Hartree): 0.124077
Internal energy at 0 K (Hartree): -437.858764
Internal energy at 298.15 K (Hartree): -437.850814
Enthalpy at 298.15 K (Hartree): -437.849869
Free energy at 298.15 K (Hartree): -437.891665
Heat capacity at 298.15 K (cal/mol K): 29.881
Atomization energy at 0 K (kcal/mol): -1608.4323238181
Atomization energy at 298.15 K (kcal/mol): -1617.664236226
Atomization enthalpy at 298.15 K (kcal/mol): -1626.55352872
Atomization free energy at 298.15 K (kcal/mol): -1499.315411317