Molecule SMILES: COC(CCO)CC#N
Rotational constants A, B, C (GHz): 3.23363, 0.76878, 0.65351
Dipole moment mu (Debye): 2.5717
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1683.565
Zero-point vibrational energy (Hartree): 0.168338
Internal energy at 0 K (Hartree): -440.283847
Internal energy at 298.15 K (Hartree): -440.272868
Enthalpy at 298.15 K (Hartree): -440.271924
Free energy at 298.15 K (Hartree): -440.321458
Heat capacity at 298.15 K (cal/mol K): 37.296
Atomization energy at 0 K (kcal/mol): -1874.4904922371
Atomization energy at 298.15 K (kcal/mol): -1885.3758908601
Atomization enthalpy at 298.15 K (kcal/mol): -1896.637794883
Atomization free energy at 298.15 K (kcal/mol): -1741.5872235821