Molecule SMILES: CCn1c(ccc1N)N
Rotational constants A, B, C (GHz): 1.93587, 1.85195, 1.02929
Dipole moment mu (Debye): 0.4213
Isotropic polarizability alpha (Bohr^3): 83.11
HOMO energy (Hartree): -0.1688
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1196.7621
Zero-point vibrational energy (Hartree): 0.171984
Internal energy at 0 K (Hartree): -399.3577
Internal energy at 298.15 K (Hartree): -399.347795
Enthalpy at 298.15 K (Hartree): -399.346851
Free energy at 298.15 K (Hartree): -399.392766
Heat capacity at 298.15 K (cal/mol K): 36.311
Atomization energy at 0 K (kcal/mol): -1896.634657338
Atomization energy at 298.15 K (kcal/mol): -1908.1940006271
Atomization enthalpy at 298.15 K (kcal/mol): -1919.45590465
Atomization free energy at 298.15 K (kcal/mol): -1762.030211784