Molecule SMILES: CC12CCC1CC1CC21
Rotational constants A, B, C (GHz): 2.28815, 1.7279, 1.51943
Dipole moment mu (Debye): 0.2301
Isotropic polarizability alpha (Bohr^3): 87.5
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3388
Electronic spatial extent r2 (Bohr^2): 1054.9403
Zero-point vibrational energy (Hartree): 0.208049
Internal energy at 0 K (Hartree): -351.150962
Internal energy at 298.15 K (Hartree): -351.14298
Enthalpy at 298.15 K (Hartree): -351.142036
Free energy at 298.15 K (Hartree): -351.182789
Heat capacity at 298.15 K (cal/mol K): 33.343
Atomization energy at 0 K (kcal/mol): -2212.717215728
Atomization energy at 298.15 K (kcal/mol): -2228.1507995831
Atomization enthalpy at 298.15 K (kcal/mol): -2241.191691621
Atomization free energy at 298.15 K (kcal/mol): -2056.9481466221