Molecule SMILES: CC1CC2C1CCC2O
Rotational constants A, B, C (GHz): 3.06717, 1.27298, 1.11176
Dipole moment mu (Debye): 1.6879
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1207.0165
Zero-point vibrational energy (Hartree): 0.207544
Internal energy at 0 K (Hartree): -388.297819
Internal energy at 298.15 K (Hartree): -388.289121
Enthalpy at 298.15 K (Hartree): -388.288177
Free energy at 298.15 K (Hartree): -388.330784
Heat capacity at 298.15 K (cal/mol K): 34.818
Atomization energy at 0 K (kcal/mol): -2168.1954521781
Atomization energy at 298.15 K (kcal/mol): -2183.1791120801
Atomization enthalpy at 298.15 K (kcal/mol): -2196.220004118
Atomization free energy at 298.15 K (kcal/mol): -2012.8844646421