Molecule SMILES: CC1OC2CCC1C2O
Rotational constants A, B, C (GHz): 2.26552, 1.77072, 1.45497
Dipole moment mu (Debye): 1.4847
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1028.4138
Zero-point vibrational energy (Hartree): 0.185027
Internal energy at 0 K (Hartree): -424.242424
Internal energy at 298.15 K (Hartree): -424.234544
Enthalpy at 298.15 K (Hartree): -424.2336
Free energy at 298.15 K (Hartree): -424.274267
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1997.1013582741
Atomization energy at 298.15 K (kcal/mol): -2010.8205875411
Atomization enthalpy at 298.15 K (kcal/mol): -2022.675487569
Atomization free energy at 298.15 K (kcal/mol): -1854.2012437401