Molecule SMILES: CC1OC2C3CC2C3O1
Rotational constants A, B, C (GHz): 4.27248, 1.41334, 1.25266
Dipole moment mu (Debye): 1.2049
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.1016
HOMO-LUMO gap (Hartree): 0.3478
Electronic spatial extent r2 (Bohr^2): 1046.31
Zero-point vibrational energy (Hartree): 0.161046
Internal energy at 0 K (Hartree): -422.98712
Internal energy at 298.15 K (Hartree): -422.9801
Enthalpy at 298.15 K (Hartree): -422.979156
Free energy at 298.15 K (Hartree): -423.018246
Heat capacity at 298.15 K (cal/mol K): 28.935
Atomization energy at 0 K (kcal/mol): -1837.2384204521
Atomization energy at 298.15 K (kcal/mol): -1849.720201971
Atomization enthalpy at 298.15 K (kcal/mol): -1860.389109989
Atomization free energy at 298.15 K (kcal/mol): -1707.2593437371