Molecule SMILES: CC1CCOCC=CC1
Rotational constants A, B, C (GHz): 2.44254, 1.36175, 0.98981
Dipole moment mu (Debye): 1.5336
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1282.2848
Zero-point vibrational energy (Hartree): 0.207463
Internal energy at 0 K (Hartree): -388.289534
Internal energy at 298.15 K (Hartree): -388.280644
Enthalpy at 298.15 K (Hartree): -388.2797
Free energy at 298.15 K (Hartree): -388.322595
Heat capacity at 298.15 K (cal/mol K): 35.171
Atomization energy at 0 K (kcal/mol): -2162.9965401131
Atomization energy at 298.15 K (kcal/mol): -2177.8597182871
Atomization enthalpy at 298.15 K (kcal/mol): -2190.900610325
Atomization free energy at 298.15 K (kcal/mol): -2007.745793441