Molecule SMILES: O=C1OCOCC1C#N
Rotational constants A, B, C (GHz): 2.20598, 1.76277, 1.20227
Dipole moment mu (Debye): 5.3546
Isotropic polarizability alpha (Bohr^3): 62.11
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1009.7291
Zero-point vibrational energy (Hartree): 0.10203
Internal energy at 0 K (Hartree): -473.8574
Internal energy at 298.15 K (Hartree): -473.84975
Enthalpy at 298.15 K (Hartree): -473.848805
Free energy at 298.15 K (Hartree): -473.890363
Heat capacity at 298.15 K (cal/mol K): 27.209
Atomization energy at 0 K (kcal/mol): -1471.2431686931
Atomization energy at 298.15 K (kcal/mol): -1478.885600804
Atomization enthalpy at 298.15 K (kcal/mol): -1486.5889012881
Atomization free energy at 298.15 K (kcal/mol): -1375.28009985