Molecule SMILES: O=C1C2OC2C2CC1O2
Rotational constants A, B, C (GHz): 2.51581, 2.14542, 1.49879
Dipole moment mu (Debye): 2.6891
Isotropic polarizability alpha (Bohr^3): 63.48
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 871.1887
Zero-point vibrational energy (Hartree): 0.11408
Internal energy at 0 K (Hartree): -457.730861
Internal energy at 298.15 K (Hartree): -457.724443
Enthalpy at 298.15 K (Hartree): -457.723499
Free energy at 298.15 K (Hartree): -457.761643
Heat capacity at 298.15 K (cal/mol K): 25.653
Atomization energy at 0 K (kcal/mol): -1540.4429786861
Atomization energy at 298.15 K (kcal/mol): -1549.7476821381
Atomization enthalpy at 298.15 K (kcal/mol): -1558.044606136
Atomization free energy at 298.15 K (kcal/mol): -1436.733938747