Molecule SMILES: CC(C)C1CC2(O)CC12
Rotational constants A, B, C (GHz): 3.48133, 1.00173, 0.87423
Dipole moment mu (Debye): 1.1722
Isotropic polarizability alpha (Bohr^3): 85.71
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1421.9259
Zero-point vibrational energy (Hartree): 0.204364
Internal energy at 0 K (Hartree): -388.266169
Internal energy at 298.15 K (Hartree): -388.256427
Enthalpy at 298.15 K (Hartree): -388.255483
Free energy at 298.15 K (Hartree): -388.300306
Heat capacity at 298.15 K (cal/mol K): 37.793
Atomization energy at 0 K (kcal/mol): -2148.3347923281
Atomization energy at 298.15 K (kcal/mol): -2162.6633328341
Atomization enthalpy at 298.15 K (kcal/mol): -2175.704224872
Atomization free energy at 298.15 K (kcal/mol): -1993.7592453401