Molecule SMILES: COc1c(noc1N)N
Rotational constants A, B, C (GHz): 2.02024, 1.84881, 1.02221
Dipole moment mu (Debye): 3.2022
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 1131.1676
Zero-point vibrational energy (Hartree): 0.124286
Internal energy at 0 K (Hartree): -471.180807
Internal energy at 298.15 K (Hartree): -471.171742
Enthalpy at 298.15 K (Hartree): -471.170798
Free energy at 298.15 K (Hartree): -471.21455
Heat capacity at 298.15 K (cal/mol K): 33.021
Atomization energy at 0 K (kcal/mol): -1512.9662421031
Atomization energy at 298.15 K (kcal/mol): -1521.497226958
Atomization enthalpy at 298.15 K (kcal/mol): -1530.3871469611
Atomization free energy at 298.15 K (kcal/mol): -1403.761478342