Molecule SMILES: c1c(cn[nH]1)NCCO
Rotational constants A, B, C (GHz): 5.49169, 0.75375, 0.68406
Dipole moment mu (Debye): 3.0597
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.1843
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1597.5978
Zero-point vibrational energy (Hartree): 0.149729
Internal energy at 0 K (Hartree): -435.263747
Internal energy at 298.15 K (Hartree): -435.254904
Enthalpy at 298.15 K (Hartree): -435.25396
Free energy at 298.15 K (Hartree): -435.298335
Heat capacity at 298.15 K (cal/mol K): 32.162
Atomization energy at 0 K (kcal/mol): -1701.3450714121
Atomization energy at 298.15 K (kcal/mol): -1711.793096262
Atomization enthalpy at 298.15 K (kcal/mol): -1721.869008275
Atomization free energy at 298.15 K (kcal/mol): -1579.555614656