Molecule SMILES: CC(C)CC1(C)CC1O
Rotational constants A, B, C (GHz): 2.39035, 0.97938, 0.89931
Dipole moment mu (Debye): 1.2773
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1508.4307
Zero-point vibrational energy (Hartree): 0.226265
Internal energy at 0 K (Hartree): -389.485333
Internal energy at 298.15 K (Hartree): -389.474264
Enthalpy at 298.15 K (Hartree): -389.47332
Free energy at 298.15 K (Hartree): -389.521054
Heat capacity at 298.15 K (cal/mol K): 41.833
Atomization energy at 0 K (kcal/mol): -2285.5195548901
Atomization energy at 298.15 K (kcal/mol): -2300.7924964411
Atomization enthalpy at 298.15 K (kcal/mol): -2315.019380489
Atomization free energy at 298.15 K (kcal/mol): -2118.5670203861