Molecule SMILES: C1COC(O1)(CO)C#N
Rotational constants A, B, C (GHz): 2.33258, 1.52425, 1.23998
Dipole moment mu (Debye): 4.8631
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1060.4889
Zero-point vibrational energy (Hartree): 0.123715
Internal energy at 0 K (Hartree): -475.020695
Internal energy at 298.15 K (Hartree): -475.011932
Enthalpy at 298.15 K (Hartree): -475.010987
Free energy at 298.15 K (Hartree): -475.055038
Heat capacity at 298.15 K (cal/mol K): 30.846
Atomization energy at 0 K (kcal/mol): -1573.3696309341
Atomization energy at 298.15 K (kcal/mol): -1582.090751016
Atomization enthalpy at 298.15 K (kcal/mol): -1590.98004351
Atomization free energy at 298.15 K (kcal/mol): -1464.901562739