Molecule SMILES: c1c2c(cnn1)n[nH]n2
Rotational constants A, B, C (GHz): 4.27156, 1.70086, 1.21648
Dipole moment mu (Debye): 4.4069
Isotropic polarizability alpha (Bohr^3): 67.8
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0825
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 897.083
Zero-point vibrational energy (Hartree): 0.082694
Internal energy at 0 K (Hartree): -427.84313
Internal energy at 298.15 K (Hartree): -427.837568
Enthalpy at 298.15 K (Hartree): -427.836624
Free energy at 298.15 K (Hartree): -427.87312
Heat capacity at 298.15 K (cal/mol K): 21.652
Atomization energy at 0 K (kcal/mol): -1277.556868262
Atomization energy at 298.15 K (kcal/mol): -1284.731806168
Atomization enthalpy at 298.15 K (kcal/mol): -1291.249742151
Atomization free energy at 298.15 K (kcal/mol): -1192.634820274