Molecule SMILES: CC(C)C12OC3CC1C23
Rotational constants A, B, C (GHz): 3.33215, 1.30457, 1.21136
Dipole moment mu (Debye): 1.5381
Isotropic polarizability alpha (Bohr^3): 81.59
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1149.3557
Zero-point vibrational energy (Hartree): 0.181793
Internal energy at 0 K (Hartree): -387.033177
Internal energy at 298.15 K (Hartree): -387.024628
Enthalpy at 298.15 K (Hartree): -387.023684
Free energy at 298.15 K (Hartree): -387.06627
Heat capacity at 298.15 K (cal/mol K): 33.418
Atomization energy at 0 K (kcal/mol): -2002.4728353141
Atomization energy at 298.15 K (kcal/mol): -2015.7728885691
Atomization enthalpy at 298.15 K (kcal/mol): -2027.627788597
Atomization free energy at 298.15 K (kcal/mol): -1860.613130702