Molecule SMILES: CC(C)c1ncnnn1
Rotational constants A, B, C (GHz): 3.58445, 1.16852, 1.09105
Dipole moment mu (Debye): 2.9759
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1174.3779
Zero-point vibrational energy (Hartree): 0.135644
Internal energy at 0 K (Hartree): -414.17611
Internal energy at 298.15 K (Hartree): -414.167603
Enthalpy at 298.15 K (Hartree): -414.166659
Free energy at 298.15 K (Hartree): -414.21009
Heat capacity at 298.15 K (cal/mol K): 30.49
Atomization energy at 0 K (kcal/mol): -1634.423746598
Atomization energy at 298.15 K (kcal/mol): -1644.194061728
Atomization enthalpy at 298.15 K (kcal/mol): -1653.676977736
Atomization free energy at 298.15 K (kcal/mol): -1518.886162009