Molecule SMILES: C1COC(O1)C#N
Rotational constants A, B, C (GHz): 5.08928, 2.30726, 2.09871
Dipole moment mu (Debye): 3.6235
Isotropic polarizability alpha (Bohr^3): 49.58
HOMO energy (Hartree): -0.2937
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 639.2745
Zero-point vibrational energy (Hartree): 0.091185
Internal energy at 0 K (Hartree): -360.512793
Internal energy at 298.15 K (Hartree): -360.506476
Enthalpy at 298.15 K (Hartree): -360.505532
Free energy at 298.15 K (Hartree): -360.544254
Heat capacity at 298.15 K (cal/mol K): 21.184
Atomization energy at 0 K (kcal/mol): -1199.371129389
Atomization energy at 298.15 K (kcal/mol): -1206.072298
Atomization enthalpy at 298.15 K (kcal/mol): -1212.591489001
Atomization free energy at 298.15 K (kcal/mol): -1120.97580251