Molecule SMILES: CC1OC2CC1CO2
Rotational constants A, B, C (GHz): 3.37572, 2.17666, 2.01773
Dipole moment mu (Debye): 2.401
Isotropic polarizability alpha (Bohr^3): 66.02
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 782.3624
Zero-point vibrational energy (Hartree): 0.156408
Internal energy at 0 K (Hartree): -384.95302
Internal energy at 298.15 K (Hartree): -384.946489
Enthalpy at 298.15 K (Hartree): -384.945545
Free energy at 298.15 K (Hartree): -384.983471
Heat capacity at 298.15 K (cal/mol K): 26.329
Atomization energy at 0 K (kcal/mol): -1719.6884145
Atomization energy at 298.15 K (kcal/mol): -1731.587867667
Atomization enthalpy at 298.15 K (kcal/mol): -1741.664407189
Atomization free energy at 298.15 K (kcal/mol): -1598.412887615