Molecule SMILES: c1c(c2c(o1)nc[nH]2)N
Rotational constants A, B, C (GHz): 3.43119, 1.67059, 1.12611
Dipole moment mu (Debye): 4.7778
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): 0.0108
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 993.0839
Zero-point vibrational energy (Hartree): 0.104792
Internal energy at 0 K (Hartree): -432.892914
Internal energy at 298.15 K (Hartree): -432.886029
Enthalpy at 298.15 K (Hartree): -432.885085
Free energy at 298.15 K (Hartree): -432.92397
Heat capacity at 298.15 K (cal/mol K): 26.965
Atomization energy at 0 K (kcal/mol): -1469.3292662431
Atomization energy at 298.15 K (kcal/mol): -1477.451742739
Atomization enthalpy at 298.15 K (kcal/mol): -1485.155670732
Atomization free energy at 298.15 K (kcal/mol): -1372.065371243