Molecule SMILES: Cc1c(cc(cn1)O)N
Rotational constants A, B, C (GHz): 3.10459, 1.34772, 0.9461
Dipole moment mu (Debye): 4.1639
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2009
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1200.547
Zero-point vibrational energy (Hartree): 0.137086
Internal energy at 0 K (Hartree): -418.073949
Internal energy at 298.15 K (Hartree): -418.065594
Enthalpy at 298.15 K (Hartree): -418.06465
Free energy at 298.15 K (Hartree): -418.106304
Heat capacity at 298.15 K (cal/mol K): 32.641
Atomization energy at 0 K (kcal/mol): -1731.1919094881
Atomization energy at 298.15 K (kcal/mol): -1741.058233495
Atomization enthalpy at 298.15 K (kcal/mol): -1750.541149503
Atomization free energy at 298.15 K (kcal/mol): -1614.99481294