Molecule SMILES: COC1(CO)CC(O)C1
Rotational constants A, B, C (GHz): 2.52514, 1.13337, 0.92973
Dipole moment mu (Debye): 2.5101
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1331.4
Zero-point vibrational energy (Hartree): 0.180449
Internal energy at 0 K (Hartree): -461.332964
Internal energy at 298.15 K (Hartree): -461.322966
Enthalpy at 298.15 K (Hartree): -461.322022
Free energy at 298.15 K (Hartree): -461.367844
Heat capacity at 298.15 K (cal/mol K): 37.205
Atomization energy at 0 K (kcal/mol): -1917.2401703711
Atomization energy at 298.15 K (kcal/mol): -1929.629708067
Atomization enthalpy at 298.15 K (kcal/mol): -1941.484608095
Atomization free energy at 298.15 K (kcal/mol): -1775.989776998