Molecule SMILES: CC12NC3C1OC=NC23
Rotational constants A, B, C (GHz): 2.84452, 1.78072, 1.66444
Dipole moment mu (Debye): 0.6046
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 898.5618
Zero-point vibrational energy (Hartree): 0.138529
Internal energy at 0 K (Hartree): -417.958574
Internal energy at 298.15 K (Hartree): -417.951731
Enthalpy at 298.15 K (Hartree): -417.950787
Free energy at 298.15 K (Hartree): -417.989536
Heat capacity at 298.15 K (cal/mol K): 27.513
Atomization energy at 0 K (kcal/mol): -1658.793058613
Atomization energy at 298.15 K (kcal/mol): -1669.608176228
Atomization enthalpy at 298.15 K (kcal/mol): -1679.091092236
Atomization free energy at 298.15 K (kcal/mol): -1541.721842028