Molecule SMILES: OC1C2OC(C#N)C12O
Rotational constants A, B, C (GHz): 2.2794, 1.55739, 1.36296
Dipole moment mu (Debye): 3.6597
Isotropic polarizability alpha (Bohr^3): 61.75
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 986.8229
Zero-point vibrational energy (Hartree): 0.0992
Internal energy at 0 K (Hartree): -473.764546
Internal energy at 298.15 K (Hartree): -473.756414
Enthalpy at 298.15 K (Hartree): -473.75547
Free energy at 298.15 K (Hartree): -473.79714
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1412.9764480071
Atomization energy at 298.15 K (kcal/mol): -1420.31642078
Atomization enthalpy at 298.15 K (kcal/mol): -1428.020348773
Atomization free energy at 298.15 K (kcal/mol): -1316.7818283431