Molecule SMILES: C1CN1c2nc([nH]n2)N
Rotational constants A, B, C (GHz): 5.00482, 1.08103, 0.92782
Dipole moment mu (Debye): 2.9819
Isotropic polarizability alpha (Bohr^3): 72.57
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1230.5645
Zero-point vibrational energy (Hartree): 0.127009
Internal energy at 0 K (Hartree): -430.242868
Internal energy at 298.15 K (Hartree): -430.234874
Enthalpy at 298.15 K (Hartree): -430.233929
Free energy at 298.15 K (Hartree): -430.275773
Heat capacity at 298.15 K (cal/mol K): 29.739
Atomization energy at 0 K (kcal/mol): -1527.710821076
Atomization energy at 298.15 K (kcal/mol): -1536.91386807
Atomization enthalpy at 298.15 K (kcal/mol): -1545.803160564
Atomization free energy at 298.15 K (kcal/mol): -1417.876038279