Molecule SMILES: CC12CCC(O1)C2(C)C
Rotational constants A, B, C (GHz): 2.03699, 1.84605, 1.52252
Dipole moment mu (Debye): 1.572
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1066.209
Zero-point vibrational energy (Hartree): 0.205315
Internal energy at 0 K (Hartree): -388.290316
Internal energy at 298.15 K (Hartree): -388.281278
Enthalpy at 298.15 K (Hartree): -388.280334
Free energy at 298.15 K (Hartree): -388.322942
Heat capacity at 298.15 K (cal/mol K): 36.489
Atomization energy at 0 K (kcal/mol): -2163.4872521511
Atomization energy at 298.15 K (kcal/mol): -2178.2575589931
Atomization enthalpy at 298.15 K (kcal/mol): -2191.298451031
Atomization free energy at 298.15 K (kcal/mol): -2007.9635390641