Molecule SMILES: C1C2C3CC4C1C2CC34
Rotational constants A, B, C (GHz): 2.48697, 2.48335, 1.9076
Dipole moment mu (Debye): 0.1932
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3557
Electronic spatial extent r2 (Bohr^2): 858.2247
Zero-point vibrational energy (Hartree): 0.188646
Internal energy at 0 K (Hartree): -349.940969
Internal energy at 298.15 K (Hartree): -349.935316
Enthalpy at 298.15 K (Hartree): -349.934371
Free energy at 298.15 K (Hartree): -349.970443
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -2081.287338205
Atomization energy at 298.15 K (kcal/mol): -2096.4052850331
Atomization enthalpy at 298.15 K (kcal/mol): -2108.259557552
Atomization free energy at 298.15 K (kcal/mol): -1937.412702194