Molecule SMILES: c1c(c(c[nH]1)N)CCO
Rotational constants A, B, C (GHz): 2.90263, 1.22753, 0.92643
Dipole moment mu (Debye): 1.7187
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1264.7627
Zero-point vibrational energy (Hartree): 0.160477
Internal energy at 0 K (Hartree): -419.231447
Internal energy at 298.15 K (Hartree): -419.221993
Enthalpy at 298.15 K (Hartree): -419.221049
Free energy at 298.15 K (Hartree): -419.266039
Heat capacity at 298.15 K (cal/mol K): 35.038
Atomization energy at 0 K (kcal/mol): -1829.680702056
Atomization energy at 298.15 K (kcal/mol): -1840.63449916
Atomization enthalpy at 298.15 K (kcal/mol): -1851.303407178
Atomization free energy at 298.15 K (kcal/mol): -1701.516381369