Molecule SMILES: C(C1CC1)C12CC(C1)C2
Rotational constants A, B, C (GHz): 4.06702, 0.94748, 0.91098
Dipole moment mu (Debye): 0.183
Isotropic polarizability alpha (Bohr^3): 90.12
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.3604
Electronic spatial extent r2 (Bohr^2): 1410.6743
Zero-point vibrational energy (Hartree): 0.207318
Internal energy at 0 K (Hartree): -351.095874
Internal energy at 298.15 K (Hartree): -351.087537
Enthalpy at 298.15 K (Hartree): -351.086593
Free energy at 298.15 K (Hartree): -351.129436
Heat capacity at 298.15 K (cal/mol K): 33.211
Atomization energy at 0 K (kcal/mol): -2178.148999936
Atomization energy at 298.15 K (kcal/mol): -2193.3598180961
Atomization enthalpy at 298.15 K (kcal/mol): -2206.400710134
Atomization free energy at 298.15 K (kcal/mol): -2023.4686589451