Molecule SMILES: C1OC2COC1CC=C2
Rotational constants A, B, C (GHz): 2.20995, 2.05284, 1.77435
Dipole moment mu (Debye): 0.6277
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 913.8974
Zero-point vibrational energy (Hartree): 0.162564
Internal energy at 0 K (Hartree): -423.025359
Internal energy at 298.15 K (Hartree): -423.018296
Enthalpy at 298.15 K (Hartree): -423.017352
Free energy at 298.15 K (Hartree): -423.056609
Heat capacity at 298.15 K (cal/mol K): 28.628
Atomization energy at 0 K (kcal/mol): -1861.233737103
Atomization energy at 298.15 K (kcal/mol): -1873.688535735
Atomization enthalpy at 298.15 K (kcal/mol): -1884.357443753
Atomization free energy at 298.15 K (kcal/mol): -1731.332471504