Molecule SMILES: CC(C)n1cnnn1
Rotational constants A, B, C (GHz): 4.53736, 1.43198, 1.42594
Dipole moment mu (Debye): 6.0621
Isotropic polarizability alpha (Bohr^3): 65.18
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 945.8494
Zero-point vibrational energy (Hartree): 0.131103
Internal energy at 0 K (Hartree): -376.093951
Internal energy at 298.15 K (Hartree): -376.086255
Enthalpy at 298.15 K (Hartree): -376.085311
Free energy at 298.15 K (Hartree): -376.127589
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1486.716285615
Atomization energy at 298.15 K (kcal/mol): -1496.106330291
Atomization enthalpy at 298.15 K (kcal/mol): -1504.996877803
Atomization free energy at 298.15 K (kcal/mol): -1380.091211353