Molecule SMILES: CCOC(COC)C#N
Rotational constants A, B, C (GHz): 1.92524, 1.15487, 0.86372
Dipole moment mu (Debye): 4.1585
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1444.1027
Zero-point vibrational energy (Hartree): 0.168038
Internal energy at 0 K (Hartree): -440.275042
Internal energy at 298.15 K (Hartree): -440.264249
Enthalpy at 298.15 K (Hartree): -440.263305
Free energy at 298.15 K (Hartree): -440.312032
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -1868.9652754921
Atomization energy at 298.15 K (kcal/mol): -1879.9673907891
Atomization enthalpy at 298.15 K (kcal/mol): -1891.229294812
Atomization free energy at 298.15 K (kcal/mol): -1735.672323748