Molecule SMILES: CC1(OCC2OC12)C#N
Rotational constants A, B, C (GHz): 2.71741, 1.52296, 1.37211
Dipole moment mu (Debye): 2.5484
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2855
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 993.2703
Zero-point vibrational energy (Hartree): 0.123729
Internal energy at 0 K (Hartree): -437.88022
Internal energy at 298.15 K (Hartree): -437.872295
Enthalpy at 298.15 K (Hartree): -437.871351
Free energy at 298.15 K (Hartree): -437.912594
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1621.8961569221
Atomization energy at 298.15 K (kcal/mol): -1631.143757055
Atomization enthalpy at 298.15 K (kcal/mol): -1640.033677058
Atomization free energy at 298.15 K (kcal/mol): -1512.4485471781