Molecule SMILES: C1CNc2c1c(on2)N
Rotational constants A, B, C (GHz): 3.33441, 1.52871, 1.06942
Dipole moment mu (Debye): 4.4099
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2055
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1072.7668
Zero-point vibrational energy (Hartree): 0.127712
Internal energy at 0 K (Hartree): -434.059702
Internal energy at 298.15 K (Hartree): -434.052332
Enthalpy at 298.15 K (Hartree): -434.051388
Free energy at 298.15 K (Hartree): -434.091291
Heat capacity at 298.15 K (cal/mol K): 28.841
Atomization energy at 0 K (kcal/mol): -1573.647617421
Atomization energy at 298.15 K (kcal/mol): -1583.24285754
Atomization enthalpy at 298.15 K (kcal/mol): -1592.132777543
Atomization free energy at 298.15 K (kcal/mol): -1463.347222946