Molecule SMILES: CC1OCC2=C1COC2
Rotational constants A, B, C (GHz): 2.94901, 1.44095, 1.04066
Dipole moment mu (Debye): 0.1837
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1160.1352
Zero-point vibrational energy (Hartree): 0.160131
Internal energy at 0 K (Hartree): -423.027041
Internal energy at 298.15 K (Hartree): -423.018781
Enthalpy at 298.15 K (Hartree): -423.017837
Free energy at 298.15 K (Hartree): -423.060222
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1862.2892072411
Atomization energy at 298.15 K (kcal/mol): -1873.9928776
Atomization enthalpy at 298.15 K (kcal/mol): -1884.661785618
Atomization free energy at 298.15 K (kcal/mol): -1733.599661521