Molecule SMILES: C1C2CC3CC1C1C2C31
Rotational constants A, B, C (GHz): 2.31278, 2.31244, 2.24854
Dipole moment mu (Debye): 0.1511
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3466
Electronic spatial extent r2 (Bohr^2): 846.6529
Zero-point vibrational energy (Hartree): 0.189055
Internal energy at 0 K (Hartree): -349.985107
Internal energy at 298.15 K (Hartree): -349.979416
Enthalpy at 298.15 K (Hartree): -349.978472
Free energy at 298.15 K (Hartree): -350.014608
Heat capacity at 298.15 K (cal/mol K): 26.649
Atomization energy at 0 K (kcal/mol): -2108.9843304471
Atomization energy at 298.15 K (kcal/mol): -2124.0784319331
Atomization enthalpy at 298.15 K (kcal/mol): -2135.933331961
Atomization free energy at 298.15 K (kcal/mol): -1965.1266371791