Molecule SMILES: CC(C)C12CC1OC2
Rotational constants A, B, C (GHz): 3.69094, 1.55416, 1.33366
Dipole moment mu (Debye): 1.944
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1009.831
Zero-point vibrational energy (Hartree): 0.176047
Internal energy at 0 K (Hartree): -348.964882
Internal energy at 298.15 K (Hartree): -348.956526
Enthalpy at 298.15 K (Hartree): -348.955581
Free energy at 298.15 K (Hartree): -348.9976
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1863.465159107
Atomization energy at 298.15 K (kcal/mol): -1875.9971413461
Atomization enthalpy at 298.15 K (kcal/mol): -1887.259045369
Atomization free energy at 298.15 K (kcal/mol): -1730.497257025