Molecule SMILES: O=C1OCC(O1)C#N
Rotational constants A, B, C (GHz): 4.49909, 1.58472, 1.37407
Dipole moment mu (Debye): 4.6964
Isotropic polarizability alpha (Bohr^3): 51.3
HOMO energy (Hartree): -0.3177
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 846.587
Zero-point vibrational energy (Hartree): 0.073188
Internal energy at 0 K (Hartree): -434.585489
Internal energy at 298.15 K (Hartree): -434.578976
Enthalpy at 298.15 K (Hartree): -434.578032
Free energy at 298.15 K (Hartree): -434.61702
Heat capacity at 298.15 K (cal/mol K): 22.388
Atomization energy at 0 K (kcal/mol): -1204.8072398561
Atomization energy at 298.15 K (kcal/mol): -1210.496863959
Atomization enthalpy at 298.15 K (kcal/mol): -1216.422431446
Atomization free energy at 298.15 K (kcal/mol): -1130.4436583021