Molecule SMILES: c1c[nH]c2c1[nH]cc2N
Rotational constants A, B, C (GHz): 3.24726, 1.65321, 1.09873
Dipole moment mu (Debye): 1.0461
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.1617
LUMO energy (Hartree): 0.0409
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1043.3324
Zero-point vibrational energy (Hartree): 0.12774
Internal energy at 0 K (Hartree): -396.966273
Internal energy at 298.15 K (Hartree): -396.958361
Enthalpy at 298.15 K (Hartree): -396.957416
Free energy at 298.15 K (Hartree): -396.998279
Heat capacity at 298.15 K (cal/mol K): 30.547
Atomization energy at 0 K (kcal/mol): -1651.695931823
Atomization energy at 298.15 K (kcal/mol): -1660.9516895731
Atomization enthalpy at 298.15 K (kcal/mol): -1669.840982067
Atomization free energy at 298.15 K (kcal/mol): -1541.913232273