Molecule SMILES: COc1c(c(no1)N)N
Rotational constants A, B, C (GHz): 3.26036, 1.27814, 0.92855
Dipole moment mu (Debye): 2.8399
Isotropic polarizability alpha (Bohr^3): 69.4
HOMO energy (Hartree): -0.2087
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2387
Electronic spatial extent r2 (Bohr^2): 1215.4586
Zero-point vibrational energy (Hartree): 0.124543
Internal energy at 0 K (Hartree): -471.18217
Internal energy at 298.15 K (Hartree): -471.173041
Enthalpy at 298.15 K (Hartree): -471.172097
Free energy at 298.15 K (Hartree): -471.216145
Heat capacity at 298.15 K (cal/mol K): 32.832
Atomization energy at 0 K (kcal/mol): -1513.82153687
Atomization energy at 298.15 K (kcal/mol): -1522.3123611491
Atomization enthalpy at 298.15 K (kcal/mol): -1531.2022811521
Atomization free energy at 298.15 K (kcal/mol): -1404.762355197