Molecule SMILES: COCCOC(C)C#N
Rotational constants A, B, C (GHz): 3.41725, 0.66653, 0.63976
Dipole moment mu (Debye): 4.5439
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1832.6274
Zero-point vibrational energy (Hartree): 0.167632
Internal energy at 0 K (Hartree): -440.272826
Internal energy at 298.15 K (Hartree): -440.261965
Enthalpy at 298.15 K (Hartree): -440.261021
Free energy at 298.15 K (Hartree): -440.310801
Heat capacity at 298.15 K (cal/mol K): 36.701
Atomization energy at 0 K (kcal/mol): -1867.5747155481
Atomization energy at 298.15 K (kcal/mol): -1878.534160233
Atomization enthalpy at 298.15 K (kcal/mol): -1889.7960642561
Atomization free energy at 298.15 K (kcal/mol): -1734.899860169