Molecule SMILES: COc1cc([nH]c1N)N
Rotational constants A, B, C (GHz): 2.39688, 1.34299, 0.87255
Dipole moment mu (Debye): 1.3771
Isotropic polarizability alpha (Bohr^3): 77.04
HOMO energy (Hartree): -0.1657
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1308.2408
Zero-point vibrational energy (Hartree): 0.148008
Internal energy at 0 K (Hartree): -435.274162
Internal energy at 298.15 K (Hartree): -435.264215
Enthalpy at 298.15 K (Hartree): -435.263271
Free energy at 298.15 K (Hartree): -435.309401
Heat capacity at 298.15 K (cal/mol K): 35.445
Atomization energy at 0 K (kcal/mol): -1707.880577647
Atomization energy at 298.15 K (kcal/mol): -1717.635832561
Atomization enthalpy at 298.15 K (kcal/mol): -1727.711744574
Atomization free energy at 298.15 K (kcal/mol): -1586.49962925