Molecule SMILES: Cc1cc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.6924, 1.73922, 1.19724
Dipole moment mu (Debye): 0.3784
Isotropic polarizability alpha (Bohr^3): 65.47
HOMO energy (Hartree): -0.1785
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 971.8001
Zero-point vibrational energy (Hartree): 0.118336
Internal energy at 0 K (Hartree): -399.825042
Internal energy at 298.15 K (Hartree): -399.816864
Enthalpy at 298.15 K (Hartree): -399.81592
Free energy at 298.15 K (Hartree): -399.857266
Heat capacity at 298.15 K (cal/mol K): 29.841
Atomization energy at 0 K (kcal/mol): -1491.119516268
Atomization energy at 298.15 K (kcal/mol): -1499.3191763711
Atomization enthalpy at 298.15 K (kcal/mol): -1507.616727878
Atomization free energy at 298.15 K (kcal/mol): -1390.704898579