Molecule SMILES: CC12CC(O1)C1CC1C2
Rotational constants A, B, C (GHz): 3.11572, 1.63015, 1.40732
Dipole moment mu (Debye): 1.6281
Isotropic polarizability alpha (Bohr^3): 80.86
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1018.0264
Zero-point vibrational energy (Hartree): 0.184592
Internal energy at 0 K (Hartree): -387.081985
Internal energy at 298.15 K (Hartree): -387.074516
Enthalpy at 298.15 K (Hartree): -387.073572
Free energy at 298.15 K (Hartree): -387.113232
Heat capacity at 298.15 K (cal/mol K): 31.476
Atomization energy at 0 K (kcal/mol): -2033.100294586
Atomization energy at 298.15 K (kcal/mol): -2047.0780575611
Atomization enthalpy at 298.15 K (kcal/mol): -2058.932957589
Atomization free energy at 298.15 K (kcal/mol): -1890.08220836