Molecule SMILES: COc1c(c(on1)N)N
Rotational constants A, B, C (GHz): 3.24023, 1.27054, 0.92316
Dipole moment mu (Debye): 2.3059
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1221.1727
Zero-point vibrational energy (Hartree): 0.124734
Internal energy at 0 K (Hartree): -471.185243
Internal energy at 298.15 K (Hartree): -471.176248
Enthalpy at 298.15 K (Hartree): -471.175304
Free energy at 298.15 K (Hartree): -471.218763
Heat capacity at 298.15 K (cal/mol K): 32.698
Atomization energy at 0 K (kcal/mol): -1515.7498720271
Atomization energy at 298.15 K (kcal/mol): -1524.324782512
Atomization enthalpy at 298.15 K (kcal/mol): -1533.214702515
Atomization free energy at 298.15 K (kcal/mol): -1406.405173759