Molecule SMILES: CC1(O)C2CC1C2O
Rotational constants A, B, C (GHz): 3.13972, 2.2452, 1.57216
Dipole moment mu (Debye): 2.9572
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 850.5434
Zero-point vibrational energy (Hartree): 0.153834
Internal energy at 0 K (Hartree): -384.887531
Internal energy at 298.15 K (Hartree): -384.880173
Enthalpy at 298.15 K (Hartree): -384.879228
Free energy at 298.15 K (Hartree): -384.918414
Heat capacity at 298.15 K (cal/mol K): 30.097
Atomization energy at 0 K (kcal/mol): -1678.5934775991
Atomization energy at 298.15 K (kcal/mol): -1689.973980823
Atomization enthalpy at 298.15 K (kcal/mol): -1700.049892836
Atomization free energy at 298.15 K (kcal/mol): -1557.589034602