Molecule SMILES: CC(OCC1CO1)C#N
Rotational constants A, B, C (GHz): 4.16131, 0.70913, 0.65814
Dipole moment mu (Debye): 4.9615
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1690.0778
Zero-point vibrational energy (Hartree): 0.14508
Internal energy at 0 K (Hartree): -439.057244
Internal energy at 298.15 K (Hartree): -439.047502
Enthalpy at 298.15 K (Hartree): -439.046557
Free energy at 298.15 K (Hartree): -439.093742
Heat capacity at 298.15 K (cal/mol K): 33.574
Atomization energy at 0 K (kcal/mol): -1732.6376902241
Atomization energy at 298.15 K (kcal/mol): -1742.522211992
Atomization enthalpy at 298.15 K (kcal/mol): -1752.597496496
Atomization free energy at 298.15 K (kcal/mol): -1612.4069658241