Molecule SMILES: CC12CC1C1(C)CC21O
Rotational constants A, B, C (GHz): 2.30323, 1.64304, 1.3242
Dipole moment mu (Debye): 0.9411
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2001
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1098.8556
Zero-point vibrational energy (Hartree): 0.180369
Internal energy at 0 K (Hartree): -387.026392
Internal energy at 298.15 K (Hartree): -387.01715
Enthalpy at 298.15 K (Hartree): -387.016206
Free energy at 298.15 K (Hartree): -387.059448
Heat capacity at 298.15 K (cal/mol K): 36.387
Atomization energy at 0 K (kcal/mol): -1998.2151867491
Atomization energy at 298.15 K (kcal/mol): -2011.0803762671
Atomization enthalpy at 298.15 K (kcal/mol): -2022.935276295
Atomization free energy at 298.15 K (kcal/mol): -1856.332264304