Molecule SMILES: CC1CC2OC(N)=NC12
Rotational constants A, B, C (GHz): 3.03447, 1.4132, 1.17806
Dipole moment mu (Debye): 1.4026
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1109.1908
Zero-point vibrational energy (Hartree): 0.161346
Internal energy at 0 K (Hartree): -419.228982
Internal energy at 298.15 K (Hartree): -419.220933
Enthalpy at 298.15 K (Hartree): -419.219989
Free energy at 298.15 K (Hartree): -419.261506
Heat capacity at 298.15 K (cal/mol K): 31.658
Atomization energy at 0 K (kcal/mol): -1828.133892371
Atomization energy at 298.15 K (kcal/mol): -1839.96933962
Atomization enthalpy at 298.15 K (kcal/mol): -1850.638247638
Atomization free energy at 298.15 K (kcal/mol): -1698.671883072