Molecule SMILES: OC1C2CCC1OCO2
Rotational constants A, B, C (GHz): 2.56745, 1.70386, 1.61125
Dipole moment mu (Debye): 1.525
Isotropic polarizability alpha (Bohr^3): 69.07
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 944.6968
Zero-point vibrational energy (Hartree): 0.162322
Internal energy at 0 K (Hartree): -460.167311
Internal energy at 298.15 K (Hartree): -460.160049
Enthalpy at 298.15 K (Hartree): -460.159105
Free energy at 298.15 K (Hartree): -460.198488
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1813.6340419081
Atomization energy at 298.15 K (kcal/mol): -1825.9633387401
Atomization enthalpy at 298.15 K (kcal/mol): -1836.6322467581
Atomization free energy at 298.15 K (kcal/mol): -1683.4309444801