Molecule SMILES: CC(C)C1OC2CC12
Rotational constants A, B, C (GHz): 3.8334, 1.54526, 1.28012
Dipole moment mu (Debye): 1.5622
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1029.8797
Zero-point vibrational energy (Hartree): 0.176202
Internal energy at 0 K (Hartree): -348.968027
Internal energy at 298.15 K (Hartree): -348.959773
Enthalpy at 298.15 K (Hartree): -348.958828
Free energy at 298.15 K (Hartree): -349.00054
Heat capacity at 298.15 K (cal/mol K): 31.52
Atomization energy at 0 K (kcal/mol): -1865.438674912
Atomization energy at 298.15 K (kcal/mol): -1878.034663069
Atomization enthalpy at 298.15 K (kcal/mol): -1889.296567092
Atomization free energy at 298.15 K (kcal/mol): -1732.342133485