Molecule SMILES: COc1nc(c(o1)N)N
Rotational constants A, B, C (GHz): 3.36942, 1.192, 0.89063
Dipole moment mu (Debye): 1.049
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1264.4078
Zero-point vibrational energy (Hartree): 0.125228
Internal energy at 0 K (Hartree): -471.226627
Internal energy at 298.15 K (Hartree): -471.217757
Enthalpy at 298.15 K (Hartree): -471.216813
Free energy at 298.15 K (Hartree): -471.260045
Heat capacity at 298.15 K (cal/mol K): 32.439
Atomization energy at 0 K (kcal/mol): -1541.718704483
Atomization energy at 298.15 K (kcal/mol): -1550.3720535931
Atomization enthalpy at 298.15 K (kcal/mol): -1559.261973596
Atomization free energy at 298.15 K (kcal/mol): -1432.310000297