Molecule SMILES: CCc1c([nH]nc1C)C
Rotational constants A, B, C (GHz): 1.82291, 1.74192, 0.96471
Dipole moment mu (Debye): 2.3238
Isotropic polarizability alpha (Bohr^3): 86.08
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1289.7368
Zero-point vibrational energy (Hartree): 0.182397
Internal energy at 0 K (Hartree): -383.317884
Internal energy at 298.15 K (Hartree): -383.307733
Enthalpy at 298.15 K (Hartree): -383.306789
Free energy at 298.15 K (Hartree): -383.353501
Heat capacity at 298.15 K (cal/mol K): 36.278
Atomization energy at 0 K (kcal/mol): -2020.253930338
Atomization energy at 298.15 K (kcal/mol): -2032.548086666
Atomization enthalpy at 298.15 K (kcal/mol): -2044.402986694
Atomization free energy at 298.15 K (kcal/mol): -1879.6178682761