Molecule SMILES: COc1[nH]nc(n1)N
Rotational constants A, B, C (GHz): 5.14363, 1.51086, 1.17793
Dipole moment mu (Debye): 1.9078
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 966.628
Zero-point vibrational energy (Hartree): 0.109261
Internal energy at 0 K (Hartree): -412.062993
Internal energy at 298.15 K (Hartree): -412.055362
Enthalpy at 298.15 K (Hartree): -412.054418
Free energy at 298.15 K (Hartree): -412.094935
Heat capacity at 298.15 K (cal/mol K): 27.338
Atomization energy at 0 K (kcal/mol): -1330.956629144
Atomization energy at 298.15 K (kcal/mol): -1338.609728908
Atomization enthalpy at 298.15 K (kcal/mol): -1346.31428441
Atomization free energy at 298.15 K (kcal/mol): -1236.382237718