Molecule SMILES: C1CC2OCC=CC2C1
Rotational constants A, B, C (GHz): 3.17527, 1.46482, 1.06535
Dipole moment mu (Debye): 1.0862
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 1158.1721
Zero-point vibrational energy (Hartree): 0.185957
Internal energy at 0 K (Hartree): -387.107197
Internal energy at 298.15 K (Hartree): -387.099593
Enthalpy at 298.15 K (Hartree): -387.098649
Free energy at 298.15 K (Hartree): -387.13928
Heat capacity at 298.15 K (cal/mol K): 30.558
Atomization energy at 0 K (kcal/mol): -2048.921051494
Atomization energy at 298.15 K (kcal/mol): -2062.8141007541
Atomization enthalpy at 298.15 K (kcal/mol): -2074.669000782
Atomization free energy at 298.15 K (kcal/mol): -1906.427562792