Molecule SMILES: CC(C)Cn1nccn1
Rotational constants A, B, C (GHz): 4.02927, 0.97112, 0.91203
Dipole moment mu (Debye): 0.6704
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0007
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1370.8299
Zero-point vibrational energy (Hartree): 0.172224
Internal energy at 0 K (Hartree): -399.34723
Internal energy at 298.15 K (Hartree): -399.338213
Enthalpy at 298.15 K (Hartree): -399.337268
Free energy at 298.15 K (Hartree): -399.382137
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1890.064638108
Atomization energy at 298.15 K (kcal/mol): -1902.181209389
Atomization enthalpy at 298.15 K (kcal/mol): -1913.442485903
Atomization free energy at 298.15 K (kcal/mol): -1755.3604186231