Molecule SMILES: CC1(CO1)C1CC2OC12
Rotational constants A, B, C (GHz): 3.11151, 1.3787, 1.20681
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 74.2
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1094.9284
Zero-point vibrational energy (Hartree): 0.157814
Internal energy at 0 K (Hartree): -422.962786
Internal energy at 298.15 K (Hartree): -422.954485
Enthalpy at 298.15 K (Hartree): -422.953541
Free energy at 298.15 K (Hartree): -422.995913
Heat capacity at 298.15 K (cal/mol K): 31.8
Atomization energy at 0 K (kcal/mol): -1821.9686164461
Atomization energy at 298.15 K (kcal/mol): -1833.646558936
Atomization enthalpy at 298.15 K (kcal/mol): -1844.315466954
Atomization free energy at 298.15 K (kcal/mol): -1693.24518524