Molecule SMILES: CCn1c(nc(n1)C)C
Rotational constants A, B, C (GHz): 2.48432, 1.34571, 0.93932
Dipole moment mu (Debye): 2.8852
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1316.6627
Zero-point vibrational energy (Hartree): 0.170938
Internal energy at 0 K (Hartree): -399.384118
Internal energy at 298.15 K (Hartree): -399.374296
Enthalpy at 298.15 K (Hartree): -399.373352
Free energy at 298.15 K (Hartree): -399.4198
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -1913.2121901
Atomization energy at 298.15 K (kcal/mol): -1924.823616636
Atomization enthalpy at 298.15 K (kcal/mol): -1936.085520659
Atomization free energy at 298.15 K (kcal/mol): -1778.99429009