Molecule SMILES: COc1c([nH]nc1N)N
Rotational constants A, B, C (GHz): 2.02722, 1.82894, 1.01471
Dipole moment mu (Debye): 1.9955
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1149.7734
Zero-point vibrational energy (Hartree): 0.137114
Internal energy at 0 K (Hartree): -451.322119
Internal energy at 298.15 K (Hartree): -451.312632
Enthalpy at 298.15 K (Hartree): -451.311688
Free energy at 298.15 K (Hartree): -451.356161
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1589.369855416
Atomization energy at 298.15 K (kcal/mol): -1598.524584217
Atomization enthalpy at 298.15 K (kcal/mol): -1608.0075002251
Atomization free energy at 298.15 K (kcal/mol): -1473.615152713