Molecule SMILES: CC12CCC(CC1)CC2
Rotational constants A, B, C (GHz): 2.40044, 1.54188, 1.54169
Dipole moment mu (Debye): 0.1092
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3417
Electronic spatial extent r2 (Bohr^2): 1097.7463
Zero-point vibrational energy (Hartree): 0.233271
Internal energy at 0 K (Hartree): -352.399813
Internal energy at 298.15 K (Hartree): -352.391446
Enthalpy at 298.15 K (Hartree): -352.390502
Free energy at 298.15 K (Hartree): -352.432686
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -2368.530837973
Atomization energy at 298.15 K (kcal/mol): -2385.4999363511
Atomization enthalpy at 298.15 K (kcal/mol): -2399.726820399
Atomization free energy at 298.15 K (kcal/mol): -2200.047181509