Molecule SMILES: O=CC1CCOCO1
Rotational constants A, B, C (GHz): 4.58063, 1.47011, 1.17526
Dipole moment mu (Debye): 1.9601
Isotropic polarizability alpha (Bohr^3): 61.04
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 978.0548
Zero-point vibrational energy (Hartree): 0.130759
Internal energy at 0 K (Hartree): -420.883085
Internal energy at 298.15 K (Hartree): -420.875811
Enthalpy at 298.15 K (Hartree): -420.874867
Free energy at 298.15 K (Hartree): -420.915166
Heat capacity at 298.15 K (cal/mol K): 26.489
Atomization energy at 0 K (kcal/mol): -1539.4703397361
Atomization energy at 298.15 K (kcal/mol): -1549.125820719
Atomization enthalpy at 298.15 K (kcal/mol): -1558.016368231
Atomization free energy at 298.15 K (kcal/mol): -1432.3325906211