Molecule SMILES: c1[nH]c2c(n1)n[nH]n2
Rotational constants A, B, C (GHz): 5.60572, 2.3605, 1.66105
Dipole moment mu (Debye): 3.5133
Isotropic polarizability alpha (Bohr^3): 57.16
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 681.0558
Zero-point vibrational energy (Hartree): 0.077373
Internal energy at 0 K (Hartree): -389.764117
Internal energy at 298.15 K (Hartree): -389.758908
Enthalpy at 298.15 K (Hartree): -389.757964
Free energy at 298.15 K (Hartree): -389.793225
Heat capacity at 298.15 K (cal/mol K): 20.126
Atomization energy at 0 K (kcal/mol): -1131.823550593
Atomization energy at 298.15 K (kcal/mol): -1138.330818923
Atomization enthalpy at 298.15 K (kcal/mol): -1144.25638641
Atomization free energy at 298.15 K (kcal/mol): -1055.475158072