Molecule SMILES: CC1OC2CC1C2O
Rotational constants A, B, C (GHz): 3.64586, 1.83823, 1.62357
Dipole moment mu (Debye): 0.7394
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 867.7888
Zero-point vibrational energy (Hartree): 0.154646
Internal energy at 0 K (Hartree): -384.913589
Internal energy at 298.15 K (Hartree): -384.906417
Enthalpy at 298.15 K (Hartree): -384.905473
Free energy at 298.15 K (Hartree): -384.944461
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1694.9451071211
Atomization energy at 298.15 K (kcal/mol): -1706.442327019
Atomization enthalpy at 298.15 K (kcal/mol): -1716.518866541
Atomization free energy at 298.15 K (kcal/mol): -1573.933761525