Molecule SMILES: CC1C2OCC(C)(O)C12
Rotational constants A, B, C (GHz): 2.43017, 1.5648, 1.34127
Dipole moment mu (Debye): 1.6747
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2936
Electronic spatial extent r2 (Bohr^2): 1084.958
Zero-point vibrational energy (Hartree): 0.181418
Internal energy at 0 K (Hartree): -424.212074
Internal energy at 298.15 K (Hartree): -424.202739
Enthalpy at 298.15 K (Hartree): -424.201795
Free energy at 298.15 K (Hartree): -424.246129
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -1978.056460124
Atomization energy at 298.15 K (kcal/mol): -1990.862663796
Atomization enthalpy at 298.15 K (kcal/mol): -2002.717563824
Atomization free energy at 298.15 K (kcal/mol): -1836.544395498