Molecule SMILES: COc1c[nH]nc1N
Rotational constants A, B, C (GHz): 3.4422, 1.90705, 1.23869
Dipole moment mu (Debye): 2.7156
Isotropic polarizability alpha (Bohr^3): 64.07
HOMO energy (Hartree): -0.1859
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 935.8905
Zero-point vibrational energy (Hartree): 0.12011
Internal energy at 0 K (Hartree): -395.980703
Internal energy at 298.15 K (Hartree): -395.972683
Enthalpy at 298.15 K (Hartree): -395.971739
Free energy at 298.15 K (Hartree): -396.013046
Heat capacity at 298.15 K (cal/mol K): 28.899
Atomization energy at 0 K (kcal/mol): -1427.923084878
Atomization energy at 298.15 K (kcal/mol): -1436.221263894
Atomization enthalpy at 298.15 K (kcal/mol): -1444.518815401
Atomization free energy at 298.15 K (kcal/mol): -1327.222950594