Molecule SMILES: c1c2c(c(o1)N)nc[nH]2
Rotational constants A, B, C (GHz): 3.53234, 1.65374, 1.12806
Dipole moment mu (Debye): 2.2032
Isotropic polarizability alpha (Bohr^3): 72.31
HOMO energy (Hartree): -0.1659
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.1724
Electronic spatial extent r2 (Bohr^2): 989.3401
Zero-point vibrational energy (Hartree): 0.103992
Internal energy at 0 K (Hartree): -432.891759
Internal energy at 298.15 K (Hartree): -432.884594
Enthalpy at 298.15 K (Hartree): -432.88365
Free energy at 298.15 K (Hartree): -432.923041
Heat capacity at 298.15 K (cal/mol K): 27.74
Atomization energy at 0 K (kcal/mol): -1468.604493348
Atomization energy at 298.15 K (kcal/mol): -1476.551267324
Atomization enthalpy at 298.15 K (kcal/mol): -1484.255195317
Atomization free energy at 298.15 K (kcal/mol): -1371.482415382