Molecule SMILES: c1[nH]c2c(n1)[nH]c(n2)N
Rotational constants A, B, C (GHz): 5.39345, 1.32937, 1.06875
Dipole moment mu (Debye): 1.6822
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.1777
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1038.914
Zero-point vibrational energy (Hartree): 0.105692
Internal energy at 0 K (Hartree): -429.09517
Internal energy at 298.15 K (Hartree): -429.088196
Enthalpy at 298.15 K (Hartree): -429.087252
Free energy at 298.15 K (Hartree): -429.126202
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1435.371616708
Atomization energy at 298.15 K (kcal/mol): -1443.437617394
Atomization enthalpy at 298.15 K (kcal/mol): -1451.141545387
Atomization free energy at 298.15 K (kcal/mol): -1337.732471326