Molecule SMILES: CC(C)(C)n1ccnc1
Rotational constants A, B, C (GHz): 3.10283, 1.25173, 1.11249
Dipole moment mu (Debye): 4.2254
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1199.8158
Zero-point vibrational energy (Hartree): 0.183041
Internal energy at 0 K (Hartree): -383.317464
Internal energy at 298.15 K (Hartree): -383.308379
Enthalpy at 298.15 K (Hartree): -383.307435
Free energy at 298.15 K (Hartree): -383.351191
Heat capacity at 298.15 K (cal/mol K): 35.044
Atomization energy at 0 K (kcal/mol): -2019.990376558
Atomization energy at 298.15 K (kcal/mol): -2032.9534574801
Atomization enthalpy at 298.15 K (kcal/mol): -2044.808357508
Atomization free energy at 298.15 K (kcal/mol): -1878.168322486