Molecule SMILES: CC12OCC1OCC=C2
Rotational constants A, B, C (GHz): 2.55633, 1.75494, 1.33592
Dipole moment mu (Debye): 1.9308
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1021.1776
Zero-point vibrational energy (Hartree): 0.159578
Internal energy at 0 K (Hartree): -423.011612
Internal energy at 298.15 K (Hartree): -423.003646
Enthalpy at 298.15 K (Hartree): -423.002701
Free energy at 298.15 K (Hartree): -423.044008
Heat capacity at 298.15 K (cal/mol K): 31.011
Atomization energy at 0 K (kcal/mol): -1852.6073708801
Atomization energy at 298.15 K (kcal/mol): -1864.495528885
Atomization enthalpy at 298.15 K (kcal/mol): -1875.163809394
Atomization free energy at 298.15 K (kcal/mol): -1723.425230595