Molecule SMILES: COc1cc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.37277, 1.15947, 0.87341
Dipole moment mu (Debye): 1.8419
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1296.339
Zero-point vibrational energy (Hartree): 0.136064
Internal energy at 0 K (Hartree): -455.152387
Internal energy at 298.15 K (Hartree): -455.143144
Enthalpy at 298.15 K (Hartree): -455.1422
Free energy at 298.15 K (Hartree): -455.186755
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -1643.736607667
Atomization energy at 298.15 K (kcal/mol): -1653.0450761731
Atomization enthalpy at 298.15 K (kcal/mol): -1662.5279921811
Atomization free energy at 298.15 K (kcal/mol): -1528.546663064