Molecule SMILES: CC1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 3.41221, 1.79192, 1.38262
Dipole moment mu (Debye): 1.4236
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 928.2743
Zero-point vibrational energy (Hartree): 0.153238
Internal energy at 0 K (Hartree): -384.874804
Internal energy at 298.15 K (Hartree): -384.866875
Enthalpy at 298.15 K (Hartree): -384.865931
Free energy at 298.15 K (Hartree): -384.906399
Heat capacity at 298.15 K (cal/mol K): 30.876
Atomization energy at 0 K (kcal/mol): -1670.607170556
Atomization energy at 298.15 K (kcal/mol): -1681.629366141
Atomization enthalpy at 298.15 K (kcal/mol): -1691.705905663
Atomization free energy at 298.15 K (kcal/mol): -1550.0495139671