Molecule SMILES: COc1c([nH]nc1O)N
Rotational constants A, B, C (GHz): 2.09001, 1.80237, 1.00838
Dipole moment mu (Debye): 1.8091
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1133.522
Zero-point vibrational energy (Hartree): 0.124636
Internal energy at 0 K (Hartree): -471.201178
Internal energy at 298.15 K (Hartree): -471.191932
Enthalpy at 298.15 K (Hartree): -471.190987
Free energy at 298.15 K (Hartree): -471.235114
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1525.749227942
Atomization energy at 298.15 K (kcal/mol): -1534.166633668
Atomization enthalpy at 298.15 K (kcal/mol): -1543.055926162
Atomization free energy at 298.15 K (kcal/mol): -1416.665573418