Molecule SMILES: OC1C=CC2OCCC12
Rotational constants A, B, C (GHz): 2.54184, 1.7964, 1.31283
Dipole moment mu (Debye): 0.3495
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1004.0972
Zero-point vibrational energy (Hartree): 0.162077
Internal energy at 0 K (Hartree): -423.039566
Internal energy at 298.15 K (Hartree): -423.032093
Enthalpy at 298.15 K (Hartree): -423.031149
Free energy at 298.15 K (Hartree): -423.071684
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1870.148757466
Atomization energy at 298.15 K (kcal/mol): -1882.3462774081
Atomization enthalpy at 298.15 K (kcal/mol): -1893.015185426
Atomization free energy at 298.15 K (kcal/mol): -1740.7921696791