Molecule SMILES: COc1c(c(n[nH]1)N)O
Rotational constants A, B, C (GHz): 3.07648, 1.35556, 0.95428
Dipole moment mu (Debye): 1.5874
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1178.5216
Zero-point vibrational energy (Hartree): 0.124194
Internal energy at 0 K (Hartree): -471.198023
Internal energy at 298.15 K (Hartree): -471.188435
Enthalpy at 298.15 K (Hartree): -471.187491
Free energy at 298.15 K (Hartree): -471.233285
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1523.7694370471
Atomization energy at 298.15 K (kcal/mol): -1531.9722346951
Atomization enthalpy at 298.15 K (kcal/mol): -1540.8621546981
Atomization free energy at 298.15 K (kcal/mol): -1415.5178594571