Molecule SMILES: CCNc1c(cco1)N
Rotational constants A, B, C (GHz): 3.0752, 1.06401, 0.82723
Dipole moment mu (Debye): 1.1551
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.186
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1415.3775
Zero-point vibrational energy (Hartree): 0.160107
Internal energy at 0 K (Hartree): -419.224377
Internal energy at 298.15 K (Hartree): -419.215168
Enthalpy at 298.15 K (Hartree): -419.214224
Free energy at 298.15 K (Hartree): -419.258974
Heat capacity at 298.15 K (cal/mol K): 34.108
Atomization energy at 0 K (kcal/mol): -1825.244213426
Atomization energy at 298.15 K (kcal/mol): -1836.351750235
Atomization enthalpy at 298.15 K (kcal/mol): -1847.020658253
Atomization free energy at 298.15 K (kcal/mol): -1697.0830302841