Molecule SMILES: CCNc1c(cn[nH]1)O
Rotational constants A, B, C (GHz): 2.63093, 1.28923, 1.00085
Dipole moment mu (Debye): 1.8913
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.1952
LUMO energy (Hartree): 0.031
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1224.4192
Zero-point vibrational energy (Hartree): 0.148637
Internal energy at 0 K (Hartree): -435.269816
Internal energy at 298.15 K (Hartree): -435.260509
Enthalpy at 298.15 K (Hartree): -435.259565
Free energy at 298.15 K (Hartree): -435.304843
Heat capacity at 298.15 K (cal/mol K): 33.461
Atomization energy at 0 K (kcal/mol): -1705.153423533
Atomization energy at 298.15 K (kcal/mol): -1715.3102842071
Atomization enthalpy at 298.15 K (kcal/mol): -1725.38619622
Atomization free energy at 298.15 K (kcal/mol): -1583.639443228