Molecule SMILES: Cc1c(c(n[nH]1)C)N
Rotational constants A, B, C (GHz): 3.32716, 1.94569, 1.25216
Dipole moment mu (Debye): 1.8422
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 969.6204
Zero-point vibrational energy (Hartree): 0.142826
Internal energy at 0 K (Hartree): -360.073355
Internal energy at 298.15 K (Hartree): -360.064518
Enthalpy at 298.15 K (Hartree): -360.063574
Free energy at 298.15 K (Hartree): -360.106747
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1622.396281595
Atomization energy at 298.15 K (kcal/mol): -1631.959518755
Atomization enthalpy at 298.15 K (kcal/mol): -1641.443062272
Atomization free energy at 298.15 K (kcal/mol): -1509.239466152