Molecule SMILES: c1c(cn(n1)CCO)N
Rotational constants A, B, C (GHz): 5.17743, 0.77668, 0.72142
Dipole moment mu (Debye): 1.3637
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.1934
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1557.9239
Zero-point vibrational energy (Hartree): 0.149036
Internal energy at 0 K (Hartree): -435.269207
Internal energy at 298.15 K (Hartree): -435.259974
Enthalpy at 298.15 K (Hartree): -435.25903
Free energy at 298.15 K (Hartree): -435.304171
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1704.771270552
Atomization energy at 298.15 K (kcal/mol): -1714.974566892
Atomization enthalpy at 298.15 K (kcal/mol): -1725.050478905
Atomization free energy at 298.15 K (kcal/mol): -1583.21775718