Molecule SMILES: COc1cc(c([nH]1)O)N
Rotational constants A, B, C (GHz): 3.41286, 1.09507, 0.83686
Dipole moment mu (Debye): 0.7223
Isotropic polarizability alpha (Bohr^3): 73.01
HOMO energy (Hartree): -0.158
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1334.2889
Zero-point vibrational energy (Hartree): 0.135513
Internal energy at 0 K (Hartree): -455.151422
Internal energy at 298.15 K (Hartree): -455.141895
Enthalpy at 298.15 K (Hartree): -455.140951
Free energy at 298.15 K (Hartree): -455.185457
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1643.1310614821
Atomization energy at 298.15 K (kcal/mol): -1652.2613174321
Atomization enthalpy at 298.15 K (kcal/mol): -1661.74423344
Atomization free energy at 298.15 K (kcal/mol): -1527.732156382