Molecule SMILES: COc1c(cc([nH]1)N)N
Rotational constants A, B, C (GHz): 2.57889, 1.29206, 0.90896
Dipole moment mu (Debye): 1.8954
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.1622
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1285.4478
Zero-point vibrational energy (Hartree): 0.147583
Internal energy at 0 K (Hartree): -435.2712
Internal energy at 298.15 K (Hartree): -435.261122
Enthalpy at 298.15 K (Hartree): -435.260177
Free energy at 298.15 K (Hartree): -435.306646
Heat capacity at 298.15 K (cal/mol K): 35.806
Atomization energy at 0 K (kcal/mol): -1706.0218959891
Atomization energy at 298.15 K (kcal/mol): -1715.6949472241
Atomization enthalpy at 298.15 K (kcal/mol): -1725.770231728
Atomization free energy at 298.15 K (kcal/mol): -1584.770841955