Molecule SMILES: OC1C2C3CC2C1(O)C3
Rotational constants A, B, C (GHz): 2.5065, 1.85289, 1.48047
Dipole moment mu (Debye): 1.3203
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 959.0105
Zero-point vibrational energy (Hartree): 0.160794
Internal energy at 0 K (Hartree): -422.991418
Internal energy at 298.15 K (Hartree): -422.984028
Enthalpy at 298.15 K (Hartree): -422.983084
Free energy at 298.15 K (Hartree): -423.022621
Heat capacity at 298.15 K (cal/mol K): 30.836
Atomization energy at 0 K (kcal/mol): -1839.9354541341
Atomization energy at 298.15 K (kcal/mol): -1852.1850573231
Atomization enthalpy at 298.15 K (kcal/mol): -1862.853965341
Atomization free energy at 298.15 K (kcal/mol): -1710.004695612