Molecule SMILES: CN=COc1nnon1
Rotational constants A, B, C (GHz): 7.34217, 0.77967, 0.70849
Dipole moment mu (Debye): 3.1516
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2872
LUMO energy (Hartree): -0.082
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1495.649
Zero-point vibrational energy (Hartree): 0.087276
Internal energy at 0 K (Hartree): -485.989937
Internal energy at 298.15 K (Hartree): -485.981884
Enthalpy at 298.15 K (Hartree): -485.980939
Free energy at 298.15 K (Hartree): -486.024249
Heat capacity at 298.15 K (cal/mol K): 27.216
Atomization energy at 0 K (kcal/mol): -1244.932047843
Atomization energy at 298.15 K (kcal/mol): -1251.431786065
Atomization enthalpy at 298.15 K (kcal/mol): -1258.542090544
Atomization free energy at 298.15 K (kcal/mol): -1155.832672442