Molecule SMILES: CC1N=COC1C1CN1
Rotational constants A, B, C (GHz): 2.76709, 1.48969, 1.15895
Dipole moment mu (Debye): 1.7259
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1102.4015
Zero-point vibrational energy (Hartree): 0.16102
Internal energy at 0 K (Hartree): -419.193239
Internal energy at 298.15 K (Hartree): -419.184918
Enthalpy at 298.15 K (Hartree): -419.183974
Free energy at 298.15 K (Hartree): -419.226994
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1805.704838184
Atomization energy at 298.15 K (kcal/mol): -1817.369602985
Atomization enthalpy at 298.15 K (kcal/mol): -1828.038511003
Atomization free energy at 298.15 K (kcal/mol): -1677.015292464