Molecule SMILES: c1c2c(c([nH]1)N)onn2
Rotational constants A, B, C (GHz): 3.50622, 1.63553, 1.12198
Dipole moment mu (Debye): 4.7737
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.1694
Electronic spatial extent r2 (Bohr^2): 978.9088
Zero-point vibrational energy (Hartree): 0.09137
Internal energy at 0 K (Hartree): -448.898057
Internal energy at 298.15 K (Hartree): -448.89108
Enthalpy at 298.15 K (Hartree): -448.890136
Free energy at 298.15 K (Hartree): -448.929245
Heat capacity at 298.15 K (cal/mol K): 26.845
Atomization energy at 0 K (kcal/mol): -1323.952373686
Atomization energy at 298.15 K (kcal/mol): -1331.127939101
Atomization enthalpy at 298.15 K (kcal/mol): -1338.238871089
Atomization free energy at 298.15 K (kcal/mol): -1233.148683841