Molecule SMILES: CC(C)(C)c1c[nH]nn1
Rotational constants A, B, C (GHz): 3.11973, 1.2169, 1.08498
Dipole moment mu (Debye): 3.874
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1206.9919
Zero-point vibrational energy (Hartree): 0.170981
Internal energy at 0 K (Hartree): -399.343755
Internal energy at 298.15 K (Hartree): -399.334677
Enthalpy at 298.15 K (Hartree): -399.333733
Free energy at 298.15 K (Hartree): -399.377422
Heat capacity at 298.15 K (cal/mol K): 34.551
Atomization energy at 0 K (kcal/mol): -1887.8840443331
Atomization energy at 298.15 K (kcal/mol): -1899.9623375651
Atomization enthalpy at 298.15 K (kcal/mol): -1911.224241588
Atomization free energy at 298.15 K (kcal/mol): -1752.4017136881