Molecule SMILES: CN(CCOC)CC#N
Rotational constants A, B, C (GHz): 2.33327, 0.93447, 0.708
Dipole moment mu (Debye): 4.8181
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 1625.6054
Zero-point vibrational energy (Hartree): 0.180654
Internal energy at 0 K (Hartree): -420.390071
Internal energy at 298.15 K (Hartree): -420.379407
Enthalpy at 298.15 K (Hartree): -420.378463
Free energy at 298.15 K (Hartree): -420.426752
Heat capacity at 298.15 K (cal/mol K): 37.033
Atomization energy at 0 K (kcal/mol): -1928.876069758
Atomization energy at 298.15 K (kcal/mol): -1940.8476864601
Atomization enthalpy at 298.15 K (kcal/mol): -1952.702586488
Atomization free energy at 298.15 K (kcal/mol): -1788.6516536