Molecule SMILES: O=C1OC2CC1CCO2
Rotational constants A, B, C (GHz): 2.6502, 1.78358, 1.6065
Dipole moment mu (Debye): 3.6045
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 907.9379
Zero-point vibrational energy (Hartree): 0.139716
Internal energy at 0 K (Hartree): -459.019314
Internal energy at 298.15 K (Hartree): -459.012716
Enthalpy at 298.15 K (Hartree): -459.011772
Free energy at 298.15 K (Hartree): -459.050182
Heat capacity at 298.15 K (cal/mol K): 26.715
Atomization energy at 0 K (kcal/mol): -1721.1072123491
Atomization energy at 298.15 K (kcal/mol): -1732.0760696691
Atomization enthalpy at 298.15 K (kcal/mol): -1741.558985677
Atomization free energy at 298.15 K (kcal/mol): -1604.0811764121