Molecule SMILES: CC(C)c1nccnn1
Rotational constants A, B, C (GHz): 3.49191, 1.17131, 1.08417
Dipole moment mu (Debye): 1.9898
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1198.2594
Zero-point vibrational energy (Hartree): 0.148194
Internal energy at 0 K (Hartree): -398.150087
Internal energy at 298.15 K (Hartree): -398.141614
Enthalpy at 298.15 K (Hartree): -398.14067
Free energy at 298.15 K (Hartree): -398.184023
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1766.698251235
Atomization energy at 298.15 K (kcal/mol): -1777.3790819241
Atomization enthalpy at 298.15 K (kcal/mol): -1787.454993937
Atomization free energy at 298.15 K (kcal/mol): -1644.7556822831