Molecule SMILES: COc1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.54167, 1.9536, 1.27111
Dipole moment mu (Debye): 1.2464
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.1988
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 905.1127
Zero-point vibrational energy (Hartree): 0.108552
Internal energy at 0 K (Hartree): -412.030258
Internal energy at 298.15 K (Hartree): -412.022272
Enthalpy at 298.15 K (Hartree): -412.021328
Free energy at 298.15 K (Hartree): -412.062763
Heat capacity at 298.15 K (cal/mol K): 27.76
Atomization energy at 0 K (kcal/mol): -1310.415122029
Atomization energy at 298.15 K (kcal/mol): -1317.845456098
Atomization enthalpy at 298.15 K (kcal/mol): -1325.5500116
Atomization free energy at 298.15 K (kcal/mol): -1216.1940181701