Molecule SMILES: CNc1cc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.32856, 1.12519, 0.86036
Dipole moment mu (Debye): 1.1139
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.1597
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1338.5467
Zero-point vibrational energy (Hartree): 0.148712
Internal energy at 0 K (Hartree): -435.278023
Internal energy at 298.15 K (Hartree): -435.268611
Enthalpy at 298.15 K (Hartree): -435.267667
Free energy at 298.15 K (Hartree): -435.312135
Heat capacity at 298.15 K (cal/mol K): 35.003
Atomization energy at 0 K (kcal/mol): -1710.303389896
Atomization energy at 298.15 K (kcal/mol): -1720.3943621251
Atomization enthalpy at 298.15 K (kcal/mol): -1730.470274138
Atomization free energy at 298.15 K (kcal/mol): -1588.215238856