Molecule SMILES: Cc1c(c[nH]c1N)N
Rotational constants A, B, C (GHz): 3.24269, 1.95737, 1.24037
Dipole moment mu (Debye): 1.0247
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.1692
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 961.5385
Zero-point vibrational energy (Hartree): 0.143053
Internal energy at 0 K (Hartree): -360.072531
Internal energy at 298.15 K (Hartree): -360.063561
Enthalpy at 298.15 K (Hartree): -360.062617
Free energy at 298.15 K (Hartree): -360.105889
Heat capacity at 298.15 K (cal/mol K): 32.521
Atomization energy at 0 K (kcal/mol): -1621.879214179
Atomization energy at 298.15 K (kcal/mol): -1631.358992642
Atomization enthalpy at 298.15 K (kcal/mol): -1640.842536159
Atomization free energy at 298.15 K (kcal/mol): -1508.70106343