Molecule SMILES: CC(C)n1ccnn1
Rotational constants A, B, C (GHz): 4.47172, 1.42874, 1.41963
Dipole moment mu (Debye): 4.6479
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2605
Electronic spatial extent r2 (Bohr^2): 965.1801
Zero-point vibrational energy (Hartree): 0.143089
Internal energy at 0 K (Hartree): -360.052689
Internal energy at 298.15 K (Hartree): -360.044914
Enthalpy at 298.15 K (Hartree): -360.043969
Free energy at 298.15 K (Hartree): -360.085576
Heat capacity at 298.15 K (cal/mol K): 28.225
Atomization energy at 0 K (kcal/mol): -1609.428180601
Atomization energy at 298.15 K (kcal/mol): -1619.6578323191
Atomization enthalpy at 298.15 K (kcal/mol): -1629.140748327
Atomization free energy at 298.15 K (kcal/mol): -1495.954473113