Molecule SMILES: CC12CC1C1(CC1)CC2
Rotational constants A, B, C (GHz): 3.10218, 1.27065, 1.17709
Dipole moment mu (Debye): 0.2147
Isotropic polarizability alpha (Bohr^3): 89.77
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1203.6445
Zero-point vibrational energy (Hartree): 0.207118
Internal energy at 0 K (Hartree): -351.153299
Internal energy at 298.15 K (Hartree): -351.144865
Enthalpy at 298.15 K (Hartree): -351.14392
Free energy at 298.15 K (Hartree): -351.185692
Heat capacity at 298.15 K (cal/mol K): 34.678
Atomization energy at 0 K (kcal/mol): -2214.183704261
Atomization energy at 298.15 K (kcal/mol): -2229.3336540481
Atomization enthalpy at 298.15 K (kcal/mol): -2242.373918577
Atomization free energy at 298.15 K (kcal/mol): -2058.7698052491