Molecule SMILES: NC12C3NC3C1OC2=N
Rotational constants A, B, C (GHz): 2.55195, 1.85301, 1.51942
Dipole moment mu (Debye): 4.4954
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 920.6112
Zero-point vibrational energy (Hartree): 0.125375
Internal energy at 0 K (Hartree): -433.986185
Internal energy at 298.15 K (Hartree): -433.978863
Enthalpy at 298.15 K (Hartree): -433.977919
Free energy at 298.15 K (Hartree): -434.017618
Heat capacity at 298.15 K (cal/mol K): 29.256
Atomization energy at 0 K (kcal/mol): -1527.515038268
Atomization energy at 298.15 K (kcal/mol): -1537.140398819
Atomization enthalpy at 298.15 K (kcal/mol): -1546.030318822
Atomization free energy at 298.15 K (kcal/mol): -1417.116752389