Molecule SMILES: CC(C)Cn1cnnc1
Rotational constants A, B, C (GHz): 4.08489, 0.92721, 0.86771
Dipole moment mu (Debye): 6.1796
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1406.6088
Zero-point vibrational energy (Hartree): 0.171879
Internal energy at 0 K (Hartree): -399.352737
Internal energy at 298.15 K (Hartree): -399.343696
Enthalpy at 298.15 K (Hartree): -399.342752
Free energy at 298.15 K (Hartree): -399.38739
Heat capacity at 298.15 K (cal/mol K): 32.961
Atomization energy at 0 K (kcal/mol): -1893.520330171
Atomization energy at 298.15 K (kcal/mol): -1905.6218412361
Atomization enthalpy at 298.15 K (kcal/mol): -1916.883745259
Atomization free energy at 298.15 K (kcal/mol): -1758.6567234