Molecule SMILES: CC12NC3=NCC1(O)C23
Rotational constants A, B, C (GHz): 2.46184, 2.17076, 1.36073
Dipole moment mu (Debye): 4.015
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 941.3751
Zero-point vibrational energy (Hartree): 0.134307
Internal energy at 0 K (Hartree): -417.866505
Internal energy at 298.15 K (Hartree): -417.858633
Enthalpy at 298.15 K (Hartree): -417.857689
Free energy at 298.15 K (Hartree): -417.898151
Heat capacity at 298.15 K (cal/mol K): 31.307
Atomization energy at 0 K (kcal/mol): -1601.018932492
Atomization energy at 298.15 K (kcal/mol): -1611.188343346
Atomization enthalpy at 298.15 K (kcal/mol): -1620.671259354
Atomization free energy at 298.15 K (kcal/mol): -1484.376932063