Molecule SMILES: CCn1ccc(n1)C
Rotational constants A, B, C (GHz): 4.59035, 1.39299, 1.16112
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 75.56
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1084.7639
Zero-point vibrational energy (Hartree): 0.154703
Internal energy at 0 K (Hartree): -344.021287
Internal energy at 298.15 K (Hartree): -344.01299
Enthalpy at 298.15 K (Hartree): -344.012046
Free energy at 298.15 K (Hartree): -344.054842
Heat capacity at 298.15 K (cal/mol K): 29.718
Atomization energy at 0 K (kcal/mol): -1738.327314327
Atomization energy at 298.15 K (kcal/mol): -1749.1185866
Atomization enthalpy at 298.15 K (kcal/mol): -1759.195126122
Atomization free energy at 298.15 K (kcal/mol): -1618.895408884