Molecule SMILES: Cc1nccn1C(C)C
Rotational constants A, B, C (GHz): 2.50142, 1.34303, 1.08751
Dipole moment mu (Debye): 3.8994
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1232.9874
Zero-point vibrational energy (Hartree): 0.182888
Internal energy at 0 K (Hartree): -383.325956
Internal energy at 298.15 K (Hartree): -383.31647
Enthalpy at 298.15 K (Hartree): -383.315526
Free energy at 298.15 K (Hartree): -383.360507
Heat capacity at 298.15 K (cal/mol K): 35.197
Atomization energy at 0 K (kcal/mol): -2025.3191829861
Atomization energy at 298.15 K (kcal/mol): -2038.030632799
Atomization enthalpy at 298.15 K (kcal/mol): -2049.885532827
Atomization free energy at 298.15 K (kcal/mol): -1884.01419633