Molecule SMILES: CC1OC2CC1(O)C2O
Rotational constants A, B, C (GHz): 2.19051, 1.73582, 1.48139
Dipole moment mu (Debye): 2.4037
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1005.4438
Zero-point vibrational energy (Hartree): 0.158921
Internal energy at 0 K (Hartree): -460.140004
Internal energy at 298.15 K (Hartree): -460.131654
Enthalpy at 298.15 K (Hartree): -460.13071
Free energy at 298.15 K (Hartree): -460.172194
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1796.4986536451
Atomization energy at 298.15 K (kcal/mol): -1808.1452206851
Atomization enthalpy at 298.15 K (kcal/mol): -1818.814128703
Atomization free energy at 298.15 K (kcal/mol): -1666.9312228341