Molecule SMILES: c1cc(c(cc1N)N)O
Rotational constants A, B, C (GHz): 3.13698, 1.32241, 0.93212
Dipole moment mu (Debye): 0.3561
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.171
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1205.7626
Zero-point vibrational energy (Hartree): 0.137778
Internal energy at 0 K (Hartree): -418.073328
Internal energy at 298.15 K (Hartree): -418.064822
Enthalpy at 298.15 K (Hartree): -418.063878
Free energy at 298.15 K (Hartree): -418.105636
Heat capacity at 298.15 K (cal/mol K): 33.798
Atomization energy at 0 K (kcal/mol): -1730.802226399
Atomization energy at 298.15 K (kcal/mol): -1740.573796547
Atomization enthalpy at 298.15 K (kcal/mol): -1750.056712555
Atomization free energy at 298.15 K (kcal/mol): -1614.575636928