Molecule SMILES: CCn1c(c(cn1)N)C
Rotational constants A, B, C (GHz): 2.92506, 1.26079, 0.96079
Dipole moment mu (Debye): 1.8344
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.1973
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1280.8322
Zero-point vibrational energy (Hartree): 0.171693
Internal energy at 0 K (Hartree): -399.355579
Internal energy at 298.15 K (Hartree): -399.34576
Enthalpy at 298.15 K (Hartree): -399.344816
Free energy at 298.15 K (Hartree): -399.390749
Heat capacity at 298.15 K (cal/mol K): 35.25
Atomization energy at 0 K (kcal/mol): -1895.303710749
Atomization energy at 298.15 K (kcal/mol): -1906.917019812
Atomization enthalpy at 298.15 K (kcal/mol): -1918.178923835
Atomization free energy at 298.15 K (kcal/mol): -1760.764526131