Molecule SMILES: CC12CC1C1(C)CCC21
Rotational constants A, B, C (GHz): 2.52724, 1.51482, 1.33781
Dipole moment mu (Debye): 0.275
Isotropic polarizability alpha (Bohr^3): 89.28
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1131.4094
Zero-point vibrational energy (Hartree): 0.20569
Internal energy at 0 K (Hartree): -351.11702
Internal energy at 298.15 K (Hartree): -351.108345
Enthalpy at 298.15 K (Hartree): -351.107401
Free energy at 298.15 K (Hartree): -351.149431
Heat capacity at 298.15 K (cal/mol K): 35.401
Atomization energy at 0 K (kcal/mol): -2191.4183052501
Atomization energy at 298.15 K (kcal/mol): -2206.4170253681
Atomization enthalpy at 298.15 K (kcal/mol): -2219.457917406
Atomization free energy at 298.15 K (kcal/mol): -2036.0157014001