Molecule SMILES: CCc1c(nn(n1)C)C
Rotational constants A, B, C (GHz): 2.57736, 1.26899, 0.92086
Dipole moment mu (Debye): 0.1181
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1341.5255
Zero-point vibrational energy (Hartree): 0.170825
Internal energy at 0 K (Hartree): -399.357939
Internal energy at 298.15 K (Hartree): -399.347929
Enthalpy at 298.15 K (Hartree): -399.346985
Free energy at 298.15 K (Hartree): -399.394323
Heat capacity at 298.15 K (cal/mol K): 34.506
Atomization energy at 0 K (kcal/mol): -1896.784631989
Atomization energy at 298.15 K (kcal/mol): -1908.2780868331
Atomization enthalpy at 298.15 K (kcal/mol): -1919.539990856
Atomization free energy at 298.15 K (kcal/mol): -1763.007243297