Molecule SMILES: CC1OC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.64958, 1.5173, 1.42988
Dipole moment mu (Debye): 0.5669
Isotropic polarizability alpha (Bohr^3): 73.02
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 964.0624
Zero-point vibrational energy (Hartree): 0.134511
Internal energy at 0 K (Hartree): -421.664377
Internal energy at 298.15 K (Hartree): -421.657159
Enthalpy at 298.15 K (Hartree): -421.656214
Free energy at 298.15 K (Hartree): -421.695535
Heat capacity at 298.15 K (cal/mol K): 29.497
Atomization energy at 0 K (kcal/mol): -1635.0569031791
Atomization energy at 298.15 K (kcal/mol): -1645.637332428
Atomization enthalpy at 298.15 K (kcal/mol): -1655.119620927
Atomization free energy at 298.15 K (kcal/mol): -1518.468868524