Molecule SMILES: CCNc1c(ocn1)C
Rotational constants A, B, C (GHz): 3.26392, 1.01713, 0.79532
Dipole moment mu (Debye): 1.8468
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 1457.8371
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -419.243142
Internal energy at 298.15 K (Hartree): -419.23371
Enthalpy at 298.15 K (Hartree): -419.232765
Free energy at 298.15 K (Hartree): -419.278437
Heat capacity at 298.15 K (cal/mol K): 33.416
Atomization energy at 0 K (kcal/mol): -1837.019419811
Atomization energy at 298.15 K (kcal/mol): -1847.987022113
Atomization enthalpy at 298.15 K (kcal/mol): -1858.655302622
Atomization free energy at 298.15 K (kcal/mol): -1709.296237951