Molecule SMILES: OCCC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.32873, 0.8953, 0.81366
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1476.7628
Zero-point vibrational energy (Hartree): 0.182126
Internal energy at 0 K (Hartree): -424.168196
Internal energy at 298.15 K (Hartree): -424.158983
Enthalpy at 298.15 K (Hartree): -424.158039
Free energy at 298.15 K (Hartree): -424.202637
Heat capacity at 298.15 K (cal/mol K): 34.963
Atomization energy at 0 K (kcal/mol): -1950.5226202221
Atomization energy at 298.15 K (kcal/mol): -1963.4053799921
Atomization enthalpy at 298.15 K (kcal/mol): -1975.26028002
Atomization free energy at 298.15 K (kcal/mol): -1809.2527740701