Molecule SMILES: CCOC(C#N)C1CO1
Rotational constants A, B, C (GHz): 2.28974, 1.07906, 0.77343
Dipole moment mu (Debye): 4.3955
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1471.9687
Zero-point vibrational energy (Hartree): 0.145125
Internal energy at 0 K (Hartree): -439.059179
Internal energy at 298.15 K (Hartree): -439.049369
Enthalpy at 298.15 K (Hartree): -439.048425
Free energy at 298.15 K (Hartree): -439.095218
Heat capacity at 298.15 K (cal/mol K): 33.679
Atomization energy at 0 K (kcal/mol): -1733.851920139
Atomization energy at 298.15 K (kcal/mol): -1743.6937712951
Atomization enthalpy at 298.15 K (kcal/mol): -1753.769683308
Atomization free energy at 298.15 K (kcal/mol): -1613.333169108