Molecule SMILES: CC(C)(C)c1[nH]ccn1
Rotational constants A, B, C (GHz): 3.06533, 1.24568, 1.1008
Dipole moment mu (Debye): 3.1996
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1215.189
Zero-point vibrational energy (Hartree): 0.18308
Internal energy at 0 K (Hartree): -383.32536
Internal energy at 298.15 K (Hartree): -383.316116
Enthalpy at 298.15 K (Hartree): -383.315172
Free energy at 298.15 K (Hartree): -383.359476
Heat capacity at 298.15 K (cal/mol K): 35.578
Atomization energy at 0 K (kcal/mol): -2024.945187622
Atomization energy at 298.15 K (kcal/mol): -2037.8084946131
Atomization enthalpy at 298.15 K (kcal/mol): -2049.663394641
Atomization free energy at 298.15 K (kcal/mol): -1883.367234551