Molecule SMILES: C1C2COC3CC3CC12
Rotational constants A, B, C (GHz): 2.92208, 1.58753, 1.19027
Dipole moment mu (Debye): 1.2538
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3144
Electronic spatial extent r2 (Bohr^2): 1091.3951
Zero-point vibrational energy (Hartree): 0.185412
Internal energy at 0 K (Hartree): -387.06188
Internal energy at 298.15 K (Hartree): -387.054397
Enthalpy at 298.15 K (Hartree): -387.053453
Free energy at 298.15 K (Hartree): -387.093511
Heat capacity at 298.15 K (cal/mol K): 31.015
Atomization energy at 0 K (kcal/mol): -2020.484226141
Atomization energy at 298.15 K (kcal/mol): -2034.45320399
Atomization enthalpy at 298.15 K (kcal/mol): -2046.308104018
Atomization free energy at 298.15 K (kcal/mol): -1877.707103371