Molecule SMILES: OC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.6964, 2.27158, 2.20012
Dipole moment mu (Debye): 0.7266
Isotropic polarizability alpha (Bohr^3): 61.87
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 708.0457
Zero-point vibrational energy (Hartree): 0.13334
Internal energy at 0 K (Hartree): -383.729424
Internal energy at 298.15 K (Hartree): -383.723567
Enthalpy at 298.15 K (Hartree): -383.722623
Free energy at 298.15 K (Hartree): -383.759014
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1579.7225320501
Atomization energy at 298.15 K (kcal/mol): -1590.267820795
Atomization enthalpy at 298.15 K (kcal/mol): -1599.158368307
Atomization free energy at 298.15 K (kcal/mol): -1471.2776816881