Molecule SMILES: CCCc1ccn(n1)C
Rotational constants A, B, C (GHz): 4.72278, 0.78021, 0.71319
Dipole moment mu (Debye): 2.0134
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1676.4866
Zero-point vibrational energy (Hartree): 0.183131
Internal energy at 0 K (Hartree): -383.306183
Internal energy at 298.15 K (Hartree): -383.296395
Enthalpy at 298.15 K (Hartree): -383.295451
Free energy at 298.15 K (Hartree): -383.342662
Heat capacity at 298.15 K (cal/mol K): 34.557
Atomization energy at 0 K (kcal/mol): -2012.911447529
Atomization energy at 298.15 K (kcal/mol): -2025.4333896241
Atomization enthalpy at 298.15 K (kcal/mol): -2037.288289652
Atomization free energy at 298.15 K (kcal/mol): -1872.8162982251