Molecule SMILES: C1COC(OC1)C#N
Rotational constants A, B, C (GHz): 4.7456, 1.54047, 1.23489
Dipole moment mu (Debye): 5.6296
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 942.9625
Zero-point vibrational energy (Hartree): 0.120373
Internal energy at 0 K (Hartree): -399.803871
Internal energy at 298.15 K (Hartree): -399.796991
Enthalpy at 298.15 K (Hartree): -399.796046
Free energy at 298.15 K (Hartree): -399.835015
Heat capacity at 298.15 K (cal/mol K): 25.678
Atomization energy at 0 K (kcal/mol): -1477.834523229
Atomization energy at 298.15 K (kcal/mol): -1486.848690014
Atomization enthalpy at 298.15 K (kcal/mol): -1495.145614012
Atomization free energy at 298.15 K (kcal/mol): -1376.74219582