Molecule SMILES: C1NC2=NC3COC3C12
Rotational constants A, B, C (GHz): 3.46302, 1.67131, 1.40475
Dipole moment mu (Debye): 1.3155
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 936.9252
Zero-point vibrational energy (Hartree): 0.139523
Internal energy at 0 K (Hartree): -417.96027
Internal energy at 298.15 K (Hartree): -417.953742
Enthalpy at 298.15 K (Hartree): -417.952797
Free energy at 298.15 K (Hartree): -417.991118
Heat capacity at 298.15 K (cal/mol K): 26.341
Atomization energy at 0 K (kcal/mol): -1659.857313877
Atomization energy at 298.15 K (kcal/mol): -1670.870096827
Atomization enthalpy at 298.15 K (kcal/mol): -1680.352385326
Atomization free energy at 298.15 K (kcal/mol): -1542.714561266