Molecule SMILES: CN=c1cnc(n[nH]1)N
Rotational constants A, B, C (GHz): 5.02131, 1.07188, 0.88895
Dipole moment mu (Debye): 2.247
Isotropic polarizability alpha (Bohr^3): 80.56
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0617
HOMO-LUMO gap (Hartree): 0.1342
Electronic spatial extent r2 (Bohr^2): 1266.7655
Zero-point vibrational energy (Hartree): 0.125878
Internal energy at 0 K (Hartree): -430.251442
Internal energy at 298.15 K (Hartree): -430.24312
Enthalpy at 298.15 K (Hartree): -430.242175
Free energy at 298.15 K (Hartree): -430.284212
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1533.091083242
Atomization energy at 298.15 K (kcal/mol): -1542.088307284
Atomization enthalpy at 298.15 K (kcal/mol): -1550.977599778
Atomization free energy at 298.15 K (kcal/mol): -1423.17158673