Molecule SMILES: CC1C2C3OC1CC23O
Rotational constants A, B, C (GHz): 3.2217, 1.50562, 1.40148
Dipole moment mu (Debye): 0.6599
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.2938
Electronic spatial extent r2 (Bohr^2): 1005.831
Zero-point vibrational energy (Hartree): 0.160595
Internal energy at 0 K (Hartree): -423.020842
Internal energy at 298.15 K (Hartree): -423.013381
Enthalpy at 298.15 K (Hartree): -423.012437
Free energy at 298.15 K (Hartree): -423.052177
Heat capacity at 298.15 K (cal/mol K): 30.746
Atomization energy at 0 K (kcal/mol): -1858.3992789501
Atomization energy at 298.15 K (kcal/mol): -1870.604329
Atomization enthalpy at 298.15 K (kcal/mol): -1881.273237018
Atomization free energy at 298.15 K (kcal/mol): -1728.551351616