Molecule SMILES: CNc1c(cc(o1)N)N
Rotational constants A, B, C (GHz): 2.34366, 1.38839, 0.91333
Dipole moment mu (Debye): 0.7787
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.1638
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1280.0663
Zero-point vibrational energy (Hartree): 0.148449
Internal energy at 0 K (Hartree): -435.278172
Internal energy at 298.15 K (Hartree): -435.268718
Enthalpy at 298.15 K (Hartree): -435.267774
Free energy at 298.15 K (Hartree): -435.312225
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -1710.396888737
Atomization energy at 298.15 K (kcal/mol): -1720.461505588
Atomization enthalpy at 298.15 K (kcal/mol): -1730.537417601
Atomization free energy at 298.15 K (kcal/mol): -1588.271714666