Molecule SMILES: CC1OC2C=CC1C2O
Rotational constants A, B, C (GHz): 2.43099, 1.84518, 1.51042
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 968.1266
Zero-point vibrational energy (Hartree): 0.161009
Internal energy at 0 K (Hartree): -423.026757
Internal energy at 298.15 K (Hartree): -423.019312
Enthalpy at 298.15 K (Hartree): -423.018367
Free energy at 298.15 K (Hartree): -423.058081
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1862.110994685
Atomization energy at 298.15 K (kcal/mol): -1874.326084879
Atomization enthalpy at 298.15 K (kcal/mol): -1884.994365388
Atomization free energy at 298.15 K (kcal/mol): -1732.2561647521