Molecule SMILES: C1C2OC3CC2C1C=C3
Rotational constants A, B, C (GHz): 2.49824, 2.27993, 1.84735
Dipole moment mu (Debye): 1.5711
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 857.8293
Zero-point vibrational energy (Hartree): 0.163729
Internal energy at 0 K (Hartree): -385.894884
Internal energy at 298.15 K (Hartree): -385.888771
Enthalpy at 298.15 K (Hartree): -385.887827
Free energy at 298.15 K (Hartree): -385.924858
Heat capacity at 298.15 K (cal/mol K): 26.958
Atomization energy at 0 K (kcal/mol): -1916.035353091
Atomization energy at 298.15 K (kcal/mol): -1929.086912782
Atomization enthalpy at 298.15 K (kcal/mol): -1939.7558208
Atomization free energy at 298.15 K (kcal/mol): -1785.58940968