Molecule SMILES: c1c2c(c([nH]1)N)OCC2
Rotational constants A, B, C (GHz): 3.12536, 1.56071, 1.0639
Dipole moment mu (Debye): 0.7137
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1095.7219
Zero-point vibrational energy (Hartree): 0.139121
Internal energy at 0 K (Hartree): -418.02723
Internal energy at 298.15 K (Hartree): -418.019334
Enthalpy at 298.15 K (Hartree): -418.01839
Free energy at 298.15 K (Hartree): -418.059578
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1701.875316517
Atomization energy at 298.15 K (kcal/mol): -1712.029667155
Atomization enthalpy at 298.15 K (kcal/mol): -1721.512583163
Atomization free energy at 298.15 K (kcal/mol): -1585.673827406