Molecule SMILES: CC(C)Cn1ccnc1
Rotational constants A, B, C (GHz): 4.00414, 0.93519, 0.86121
Dipole moment mu (Debye): 4.018
Isotropic polarizability alpha (Bohr^3): 84.01
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1428.539
Zero-point vibrational energy (Hartree): 0.183764
Internal energy at 0 K (Hartree): -383.316432
Internal energy at 298.15 K (Hartree): -383.307252
Enthalpy at 298.15 K (Hartree): -383.306308
Free energy at 298.15 K (Hartree): -383.351224
Heat capacity at 298.15 K (cal/mol K): 33.98
Atomization energy at 0 K (kcal/mol): -2019.3427872701
Atomization energy at 298.15 K (kcal/mol): -2032.2462548371
Atomization enthalpy at 298.15 K (kcal/mol): -2044.101154865
Atomization free energy at 298.15 K (kcal/mol): -1878.189030283