Molecule SMILES: COC1(CC2OC12)C#N
Rotational constants A, B, C (GHz): 2.48984, 1.55558, 1.19374
Dipole moment mu (Debye): 2.2799
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 1057.5927
Zero-point vibrational energy (Hartree): 0.122426
Internal energy at 0 K (Hartree): -437.835969
Internal energy at 298.15 K (Hartree): -437.827546
Enthalpy at 298.15 K (Hartree): -437.826602
Free energy at 298.15 K (Hartree): -437.869123
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1594.1282561631
Atomization energy at 298.15 K (kcal/mol): -1603.0633568141
Atomization enthalpy at 298.15 K (kcal/mol): -1611.953276817
Atomization free energy at 298.15 K (kcal/mol): -1485.170103439