Molecule SMILES: COc1c(cc(o1)N)O
Rotational constants A, B, C (GHz): 2.44808, 1.40268, 0.93167
Dipole moment mu (Debye): 2.5559
Isotropic polarizability alpha (Bohr^3): 69.9
HOMO energy (Hartree): -0.1686
LUMO energy (Hartree): 0.0476
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1222.823
Zero-point vibrational energy (Hartree): 0.123184
Internal energy at 0 K (Hartree): -475.025271
Internal energy at 298.15 K (Hartree): -475.016059
Enthalpy at 298.15 K (Hartree): -475.015115
Free energy at 298.15 K (Hartree): -475.059357
Heat capacity at 298.15 K (cal/mol K): 33.239
Atomization energy at 0 K (kcal/mol): -1576.2411121181
Atomization energy at 298.15 K (kcal/mol): -1584.680480659
Atomization enthalpy at 298.15 K (kcal/mol): -1593.570400662
Atomization free energy at 298.15 K (kcal/mol): -1467.61177411