Molecule SMILES: CC12COC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.65027, 1.55302, 1.2094
Dipole moment mu (Debye): 4.1112
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1038.0155
Zero-point vibrational energy (Hartree): 0.122674
Internal energy at 0 K (Hartree): -437.846632
Internal energy at 298.15 K (Hartree): -437.838148
Enthalpy at 298.15 K (Hartree): -437.837204
Free energy at 298.15 K (Hartree): -437.87937
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1600.8193846301
Atomization energy at 298.15 K (kcal/mol): -1609.716207232
Atomization enthalpy at 298.15 K (kcal/mol): -1618.606127235
Atomization free energy at 298.15 K (kcal/mol): -1491.600188162