Molecule SMILES: Cc1c[nH]nc1C2CC2
Rotational constants A, B, C (GHz): 2.87011, 1.32139, 0.98024
Dipole moment mu (Debye): 1.9225
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 1237.816
Zero-point vibrational energy (Hartree): 0.161011
Internal energy at 0 K (Hartree): -382.088441
Internal energy at 298.15 K (Hartree): -382.079849
Enthalpy at 298.15 K (Hartree): -382.078905
Free energy at 298.15 K (Hartree): -382.122588
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1876.619002765
Atomization energy at 298.15 K (kcal/mol): -1888.1143401361
Atomization enthalpy at 298.15 K (kcal/mol): -1898.783248154
Atomization free energy at 298.15 K (kcal/mol): -1748.4314642451