Molecule SMILES: CC1OCCNC1C#N
Rotational constants A, B, C (GHz): 2.06198, 1.72211, 1.21393
Dipole moment mu (Debye): 4.7812
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1098.6294
Zero-point vibrational energy (Hartree): 0.160889
Internal energy at 0 K (Hartree): -419.216674
Internal energy at 298.15 K (Hartree): -419.208164
Enthalpy at 298.15 K (Hartree): -419.207219
Free energy at 298.15 K (Hartree): -419.249615
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -1820.4105115991
Atomization energy at 298.15 K (kcal/mol): -1831.956677199
Atomization enthalpy at 298.15 K (kcal/mol): -1842.624957708
Atomization free energy at 298.15 K (kcal/mol): -1691.210173553