Molecule SMILES: CC1OCC(C)(O)C1C
Rotational constants A, B, C (GHz): 2.17432, 1.58835, 1.23479
Dipole moment mu (Debye): 1.9046
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1162.4915
Zero-point vibrational energy (Hartree): 0.2041
Internal energy at 0 K (Hartree): -425.443208
Internal energy at 298.15 K (Hartree): -425.433091
Enthalpy at 298.15 K (Hartree): -425.432146
Free energy at 298.15 K (Hartree): -425.477382
Heat capacity at 298.15 K (cal/mol K): 38.75
Atomization energy at 0 K (kcal/mol): -2122.7525054161
Atomization energy at 298.15 K (kcal/mol): -2136.845102538
Atomization enthalpy at 298.15 K (kcal/mol): -2149.885367067
Atomization free energy at 298.15 K (kcal/mol): -1967.944152589