Molecule SMILES: O=C1OC2COC1C2
Rotational constants A, B, C (GHz): 3.80454, 2.22816, 2.03717
Dipole moment mu (Debye): 4.361
Isotropic polarizability alpha (Bohr^3): 56.35
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 706.1481
Zero-point vibrational energy (Hartree): 0.109863
Internal energy at 0 K (Hartree): -419.710186
Internal energy at 298.15 K (Hartree): -419.70453
Enthalpy at 298.15 K (Hartree): -419.703586
Free energy at 298.15 K (Hartree): -419.739885
Heat capacity at 298.15 K (cal/mol K): 22.415
Atomization energy at 0 K (kcal/mol): -1431.3172810591
Atomization energy at 298.15 K (kcal/mol): -1440.210966116
Atomization enthalpy at 298.15 K (kcal/mol): -1447.915521618
Atomization free energy at 298.15 K (kcal/mol): -1336.055767278