Molecule SMILES: CCc1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.05818, 1.1909, 0.90571
Dipole moment mu (Debye): 1.2336
Isotropic polarizability alpha (Bohr^3): 80.36
HOMO energy (Hartree): -0.1825
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1313.6086
Zero-point vibrational energy (Hartree): 0.159903
Internal energy at 0 K (Hartree): -419.231818
Internal energy at 298.15 K (Hartree): -419.222188
Enthalpy at 298.15 K (Hartree): -419.221244
Free energy at 298.15 K (Hartree): -419.266461
Heat capacity at 298.15 K (cal/mol K): 35.504
Atomization energy at 0 K (kcal/mol): -1829.913507895
Atomization energy at 298.15 K (kcal/mol): -1840.7568634151
Atomization enthalpy at 298.15 K (kcal/mol): -1851.4257714331
Atomization free energy at 298.15 K (kcal/mol): -1701.781190167