Molecule SMILES: O=C1OC(C#N)C2OC12
Rotational constants A, B, C (GHz): 3.41795, 1.40531, 1.1315
Dipole moment mu (Debye): 4.9809
Isotropic polarizability alpha (Bohr^3): 58.9
HOMO energy (Hartree): -0.2924
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1000.3959
Zero-point vibrational energy (Hartree): 0.07768
Internal energy at 0 K (Hartree): -472.633667
Internal energy at 298.15 K (Hartree): -472.626713
Enthalpy at 298.15 K (Hartree): -472.625768
Free energy at 298.15 K (Hartree): -472.665559
Heat capacity at 298.15 K (cal/mol K): 25.216
Atomization energy at 0 K (kcal/mol): -1331.1913175101
Atomization energy at 298.15 K (kcal/mol): -1337.493390397
Atomization enthalpy at 298.15 K (kcal/mol): -1344.010698871
Atomization free energy at 298.15 K (kcal/mol): -1247.9271483