Molecule SMILES: c1c2c(c[nH]1)oc(n2)N
Rotational constants A, B, C (GHz): 5.37893, 1.32203, 1.06219
Dipole moment mu (Debye): 1.7378
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.1866
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1046.1565
Zero-point vibrational energy (Hartree): 0.104675
Internal energy at 0 K (Hartree): -432.908173
Internal energy at 298.15 K (Hartree): -432.901326
Enthalpy at 298.15 K (Hartree): -432.900381
Free energy at 298.15 K (Hartree): -432.939025
Heat capacity at 298.15 K (cal/mol K): 27.37
Atomization energy at 0 K (kcal/mol): -1478.904426074
Atomization energy at 298.15 K (kcal/mol): -1487.050747912
Atomization enthalpy at 298.15 K (kcal/mol): -1494.754048396
Atomization free energy at 298.15 K (kcal/mol): -1381.512519238