Molecule SMILES: CC(C)Cc1n[nH]nn1
Rotational constants A, B, C (GHz): 4.14224, 0.91081, 0.8688
Dipole moment mu (Debye): 1.9156
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1404.0076
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -415.38997
Internal energy at 298.15 K (Hartree): -415.38097
Enthalpy at 298.15 K (Hartree): -415.380025
Free energy at 298.15 K (Hartree): -415.425153
Heat capacity at 298.15 K (cal/mol K): 32.289
Atomization energy at 0 K (kcal/mol): -1768.280201424
Atomization energy at 298.15 K (kcal/mol): -1779.518260105
Atomization enthalpy at 298.15 K (kcal/mol): -1790.186540614
Atomization free energy at 298.15 K (kcal/mol): -1640.1265483901