Molecule SMILES: c1c(c(n[nH]1)CCO)N
Rotational constants A, B, C (GHz): 3.06687, 1.22371, 0.91221
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.1857
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1249.3781
Zero-point vibrational energy (Hartree): 0.149727
Internal energy at 0 K (Hartree): -435.276332
Internal energy at 298.15 K (Hartree): -435.267485
Enthalpy at 298.15 K (Hartree): -435.266541
Free energy at 298.15 K (Hartree): -435.310544
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1709.242272177
Atomization energy at 298.15 K (kcal/mol): -1719.687786991
Atomization enthalpy at 298.15 K (kcal/mol): -1729.763699004
Atomization free energy at 298.15 K (kcal/mol): -1587.216872037