Molecule SMILES: C1C2CC11CC=CC21
Rotational constants A, B, C (GHz): 4.19917, 2.20583, 1.91859
Dipole moment mu (Debye): 0.3155
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 768.4299
Zero-point vibrational energy (Hartree): 0.156875
Internal energy at 0 K (Hartree): -310.603204
Internal energy at 298.15 K (Hartree): -310.597441
Enthalpy at 298.15 K (Hartree): -310.596497
Free energy at 298.15 K (Hartree): -310.632551
Heat capacity at 298.15 K (cal/mol K): 25.069
Atomization energy at 0 K (kcal/mol): -1773.527431682
Atomization energy at 298.15 K (kcal/mol): -1785.9100667791
Atomization enthalpy at 298.15 K (kcal/mol): -1795.986606301
Atomization free energy at 298.15 K (kcal/mol): -1652.071182205