Molecule SMILES: c1c[nH]c(c1N)CCO
Rotational constants A, B, C (GHz): 3.03431, 1.00616, 0.80354
Dipole moment mu (Debye): 0.9222
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.1711
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1420.8037
Zero-point vibrational energy (Hartree): 0.160118
Internal energy at 0 K (Hartree): -419.231159
Internal energy at 298.15 K (Hartree): -419.221527
Enthalpy at 298.15 K (Hartree): -419.220582
Free energy at 298.15 K (Hartree): -419.266277
Heat capacity at 298.15 K (cal/mol K): 35.204
Atomization energy at 0 K (kcal/mol): -1829.499979464
Atomization energy at 298.15 K (kcal/mol): -1840.342079966
Atomization enthalpy at 298.15 K (kcal/mol): -1851.010360475
Atomization free energy at 298.15 K (kcal/mol): -1701.665728511