Molecule SMILES: OC(CC#N)C1COC1
Rotational constants A, B, C (GHz): 4.72836, 0.81221, 0.77757
Dipole moment mu (Debye): 4.0243
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1453.5745
Zero-point vibrational energy (Hartree): 0.146861
Internal energy at 0 K (Hartree): -439.068029
Internal energy at 298.15 K (Hartree): -439.058756
Enthalpy at 298.15 K (Hartree): -439.057812
Free energy at 298.15 K (Hartree): -439.103263
Heat capacity at 298.15 K (cal/mol K): 32.629
Atomization energy at 0 K (kcal/mol): -1739.4053747891
Atomization energy at 298.15 K (kcal/mol): -1749.584198278
Atomization enthalpy at 298.15 K (kcal/mol): -1759.660110291
Atomization free energy at 298.15 K (kcal/mol): -1618.381479013