Molecule SMILES: c1cc(c(c(c1)N)O)N
Rotational constants A, B, C (GHz): 2.30254, 1.83659, 1.027
Dipole moment mu (Debye): 1.1791
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.1873
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1113.866
Zero-point vibrational energy (Hartree): 0.137714
Internal energy at 0 K (Hartree): -418.074662
Internal energy at 298.15 K (Hartree): -418.066048
Enthalpy at 298.15 K (Hartree): -418.065104
Free energy at 298.15 K (Hartree): -418.108075
Heat capacity at 298.15 K (cal/mol K): 33.466
Atomization energy at 0 K (kcal/mol): -1731.639323405
Atomization energy at 298.15 K (kcal/mol): -1741.3431225811
Atomization enthalpy at 298.15 K (kcal/mol): -1750.826038589
Atomization free energy at 298.15 K (kcal/mol): -1616.106131379