Molecule SMILES: O=C1COC(CO1)C#N
Rotational constants A, B, C (GHz): 4.85566, 1.03972, 0.88321
Dipole moment mu (Debye): 0.9163
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1205.6031
Zero-point vibrational energy (Hartree): 0.101219
Internal energy at 0 K (Hartree): -473.850642
Internal energy at 298.15 K (Hartree): -473.842866
Enthalpy at 298.15 K (Hartree): -473.841922
Free energy at 298.15 K (Hartree): -473.883517
Heat capacity at 298.15 K (cal/mol K): 27.761
Atomization energy at 0 K (kcal/mol): -1467.0024628711
Atomization energy at 298.15 K (kcal/mol): -1474.5658288481
Atomization enthalpy at 298.15 K (kcal/mol): -1482.269756841
Atomization free energy at 298.15 K (kcal/mol): -1370.984173236