Molecule SMILES: Cc1c(n(nn1)C)N
Rotational constants A, B, C (GHz): 3.48645, 2.02469, 1.30529
Dipole moment mu (Debye): 5.1051
Isotropic polarizability alpha (Bohr^3): 68.31
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 924.4433
Zero-point vibrational energy (Hartree): 0.130934
Internal energy at 0 K (Hartree): -376.107563
Internal energy at 298.15 K (Hartree): -376.099055
Enthalpy at 298.15 K (Hartree): -376.098111
Free energy at 298.15 K (Hartree): -376.14075
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1495.257938123
Atomization energy at 298.15 K (kcal/mol): -1504.138445491
Atomization enthalpy at 298.15 K (kcal/mol): -1513.028993003
Atomization free energy at 298.15 K (kcal/mol): -1388.349857302