Molecule SMILES: C1COC2OC(C1)C=C2
Rotational constants A, B, C (GHz): 2.3525, 2.13197, 1.5325
Dipole moment mu (Debye): 1.9803
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 934.2491
Zero-point vibrational energy (Hartree): 0.162448
Internal energy at 0 K (Hartree): -423.037347
Internal energy at 298.15 K (Hartree): -423.030409
Enthalpy at 298.15 K (Hartree): -423.029465
Free energy at 298.15 K (Hartree): -423.068309
Heat capacity at 298.15 K (cal/mol K): 28.713
Atomization energy at 0 K (kcal/mol): -1868.7563149951
Atomization energy at 298.15 K (kcal/mol): -1881.2895522521
Atomization enthalpy at 298.15 K (kcal/mol): -1891.95846027
Atomization free energy at 298.15 K (kcal/mol): -1738.6743268041