Molecule SMILES: COc1cc([nH]c1O)N
Rotational constants A, B, C (GHz): 2.67364, 1.26041, 0.89344
Dipole moment mu (Debye): 1.3805
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.1697
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1279.979
Zero-point vibrational energy (Hartree): 0.135324
Internal energy at 0 K (Hartree): -455.150637
Internal energy at 298.15 K (Hartree): -455.140931
Enthalpy at 298.15 K (Hartree): -455.139987
Free energy at 298.15 K (Hartree): -455.185836
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -1642.6384669171
Atomization energy at 298.15 K (kcal/mol): -1651.6563987561
Atomization enthalpy at 298.15 K (kcal/mol): -1661.1393147641
Atomization free energy at 298.15 K (kcal/mol): -1527.9699822931