Molecule SMILES: c1c(c([nH]n1)CCO)N
Rotational constants A, B, C (GHz): 2.99503, 1.24149, 0.9237
Dipole moment mu (Debye): 3.6802
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1240.3901
Zero-point vibrational energy (Hartree): 0.149634
Internal energy at 0 K (Hartree): -435.275852
Internal energy at 298.15 K (Hartree): -435.266824
Enthalpy at 298.15 K (Hartree): -435.26588
Free energy at 298.15 K (Hartree): -435.310179
Heat capacity at 298.15 K (cal/mol K): 33.269
Atomization energy at 0 K (kcal/mol): -1708.941067857
Atomization energy at 298.15 K (kcal/mol): -1719.273003542
Atomization enthalpy at 298.15 K (kcal/mol): -1729.348915555
Atomization free energy at 298.15 K (kcal/mol): -1586.987831252