Molecule SMILES: CCn1c(cc(n1)C)N
Rotational constants A, B, C (GHz): 2.57197, 1.30143, 0.92796
Dipole moment mu (Debye): 2.9288
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1321.6732
Zero-point vibrational energy (Hartree): 0.171524
Internal energy at 0 K (Hartree): -399.362399
Internal energy at 298.15 K (Hartree): -399.352618
Enthalpy at 298.15 K (Hartree): -399.351674
Free energy at 298.15 K (Hartree): -399.397443
Heat capacity at 298.15 K (cal/mol K): 35.46
Atomization energy at 0 K (kcal/mol): -1899.583322129
Atomization energy at 298.15 K (kcal/mol): -1911.220476534
Atomization enthalpy at 298.15 K (kcal/mol): -1922.482380557
Atomization free energy at 298.15 K (kcal/mol): -1764.965071377