Molecule SMILES: Cc1cc(c(n1C)O)N
Rotational constants A, B, C (GHz): 2.44595, 1.52842, 0.9559
Dipole moment mu (Debye): 1.2584
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.1618
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1230.8084
Zero-point vibrational energy (Hartree): 0.158527
Internal energy at 0 K (Hartree): -419.235745
Internal energy at 298.15 K (Hartree): -419.22563
Enthalpy at 298.15 K (Hartree): -419.224685
Free energy at 298.15 K (Hartree): -419.270417
Heat capacity at 298.15 K (cal/mol K): 36.538
Atomization energy at 0 K (kcal/mol): -1832.377735738
Atomization energy at 298.15 K (kcal/mol): -1842.9167493931
Atomization enthalpy at 298.15 K (kcal/mol): -1853.585029902
Atomization free energy at 298.15 K (kcal/mol): -1704.2636157711