Molecule SMILES: COc1c(c(n[nH]1)O)N
Rotational constants A, B, C (GHz): 3.06587, 1.3478, 0.94643
Dipole moment mu (Debye): 1.2596
Isotropic polarizability alpha (Bohr^3): 67.47
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1179.3507
Zero-point vibrational energy (Hartree): 0.124812
Internal energy at 0 K (Hartree): -471.20239
Internal energy at 298.15 K (Hartree): -471.193045
Enthalpy at 298.15 K (Hartree): -471.192101
Free energy at 298.15 K (Hartree): -471.237777
Heat capacity at 298.15 K (cal/mol K): 33.031
Atomization energy at 0 K (kcal/mol): -1526.50976885
Atomization energy at 298.15 K (kcal/mol): -1534.865051185
Atomization enthalpy at 298.15 K (kcal/mol): -1543.754971188
Atomization free energy at 298.15 K (kcal/mol): -1418.336629885