Molecule SMILES: Cc1cnn(c1C)C
Rotational constants A, B, C (GHz): 3.31659, 1.98462, 1.2712
Dipole moment mu (Debye): 2.5691
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2472
Electronic spatial extent r2 (Bohr^2): 976.4578
Zero-point vibrational energy (Hartree): 0.15374
Internal energy at 0 K (Hartree): -344.021749
Internal energy at 298.15 K (Hartree): -344.012816
Enthalpy at 298.15 K (Hartree): -344.011872
Free energy at 298.15 K (Hartree): -344.056142
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1738.617223485
Atomization energy at 298.15 K (kcal/mol): -1749.009400034
Atomization enthalpy at 298.15 K (kcal/mol): -1759.085939556
Atomization free energy at 298.15 K (kcal/mol): -1619.7111705841