Molecule SMILES: COc1c(n[nH]c1O)N
Rotational constants A, B, C (GHz): 2.03039, 1.83808, 1.01765
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1128.155
Zero-point vibrational energy (Hartree): 0.124699
Internal energy at 0 K (Hartree): -471.199968
Internal energy at 298.15 K (Hartree): -471.190788
Enthalpy at 298.15 K (Hartree): -471.189844
Free energy at 298.15 K (Hartree): -471.233727
Heat capacity at 298.15 K (cal/mol K): 33.181
Atomization energy at 0 K (kcal/mol): -1524.9899420521
Atomization energy at 298.15 K (kcal/mol): -1533.448763372
Atomization enthalpy at 298.15 K (kcal/mol): -1542.3386833751
Atomization free energy at 298.15 K (kcal/mol): -1415.795218435