Molecule SMILES: COc1cc(c([nH]1)N)O
Rotational constants A, B, C (GHz): 3.39732, 1.09611, 0.83682
Dipole moment mu (Debye): 1.6605
Isotropic polarizability alpha (Bohr^3): 72.7
HOMO energy (Hartree): -0.1641
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1335.5819
Zero-point vibrational energy (Hartree): 0.1354
Internal energy at 0 K (Hartree): -455.153544
Internal energy at 298.15 K (Hartree): -455.143786
Enthalpy at 298.15 K (Hartree): -455.142842
Free energy at 298.15 K (Hartree): -455.188091
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1644.4626355801
Atomization energy at 298.15 K (kcal/mol): -1653.4479369511
Atomization enthalpy at 298.15 K (kcal/mol): -1662.930852959
Atomization free energy at 298.15 K (kcal/mol): -1529.3850150881