Molecule SMILES: c1cc(n(c1)CCO)N
Rotational constants A, B, C (GHz): 2.80402, 1.32305, 1.01978
Dipole moment mu (Debye): 3.591
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.1808
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1198.6938
Zero-point vibrational energy (Hartree): 0.160444
Internal energy at 0 K (Hartree): -419.227728
Internal energy at 298.15 K (Hartree): -419.21856
Enthalpy at 298.15 K (Hartree): -419.217616
Free energy at 298.15 K (Hartree): -419.261879
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1827.346996085
Atomization energy at 298.15 K (kcal/mol): -1838.4802607631
Atomization enthalpy at 298.15 K (kcal/mol): -1849.149168781
Atomization free energy at 298.15 K (kcal/mol): -1698.9059439291