Molecule SMILES: Cn1c(ccn1)CCO
Rotational constants A, B, C (GHz): 3.24131, 1.01058, 0.82435
Dipole moment mu (Debye): 2.0153
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1392.4578
Zero-point vibrational energy (Hartree): 0.160118
Internal energy at 0 K (Hartree): -419.225147
Internal energy at 298.15 K (Hartree): -419.215755
Enthalpy at 298.15 K (Hartree): -419.214811
Free energy at 298.15 K (Hartree): -419.260771
Heat capacity at 298.15 K (cal/mol K): 33.052
Atomization energy at 0 K (kcal/mol): -1825.727395356
Atomization energy at 298.15 K (kcal/mol): -1836.720098018
Atomization enthalpy at 298.15 K (kcal/mol): -1847.389006036
Atomization free energy at 298.15 K (kcal/mol): -1698.210663957