Molecule SMILES: CC(C)c1cnnn1C
Rotational constants A, B, C (GHz): 2.58422, 1.35527, 1.02855
Dipole moment mu (Debye): 4.9201
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1232.1755
Zero-point vibrational energy (Hartree): 0.171165
Internal energy at 0 K (Hartree): -399.342134
Internal energy at 298.15 K (Hartree): -399.332739
Enthalpy at 298.15 K (Hartree): -399.331795
Free energy at 298.15 K (Hartree): -399.376689
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1886.866852244
Atomization energy at 298.15 K (kcal/mol): -1898.7462251231
Atomization enthalpy at 298.15 K (kcal/mol): -1910.008129146
Atomization free energy at 298.15 K (kcal/mol): -1751.9417495911