Molecule SMILES: OC12CC3(C1)OC=NC23
Rotational constants A, B, C (GHz): 3.67318, 1.58094, 1.36017
Dipole moment mu (Debye): 2.5375
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 934.2335
Zero-point vibrational energy (Hartree): 0.125475
Internal energy at 0 K (Hartree): -437.802093
Internal energy at 298.15 K (Hartree): -437.79538
Enthalpy at 298.15 K (Hartree): -437.794436
Free energy at 298.15 K (Hartree): -437.832788
Heat capacity at 298.15 K (cal/mol K): 27.611
Atomization energy at 0 K (kcal/mol): -1572.8707612791
Atomization energy at 298.15 K (kcal/mol): -1582.87890232
Atomization enthalpy at 298.15 K (kcal/mol): -1591.768822323
Atomization free energy at 298.15 K (kcal/mol): -1462.369563924