Molecule SMILES: CCc1cc(n[nH]1)CC
Rotational constants A, B, C (GHz): 3.74572, 0.8691, 0.79371
Dipole moment mu (Debye): 2.3953
Isotropic polarizability alpha (Bohr^3): 86.67
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1567.4005
Zero-point vibrational energy (Hartree): 0.183529
Internal energy at 0 K (Hartree): -383.312776
Internal energy at 298.15 K (Hartree): -383.303064
Enthalpy at 298.15 K (Hartree): -383.302119
Free energy at 298.15 K (Hartree): -383.348734
Heat capacity at 298.15 K (cal/mol K): 35.039
Atomization energy at 0 K (kcal/mol): -2017.048614366
Atomization energy at 298.15 K (kcal/mol): -2029.6182471451
Atomization enthalpy at 298.15 K (kcal/mol): -2041.472519664
Atomization free energy at 298.15 K (kcal/mol): -1876.6265328731