Molecule SMILES: CC12C(O)C1CC1OC21
Rotational constants A, B, C (GHz): 2.21101, 1.81698, 1.54465
Dipole moment mu (Debye): 3.1411
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 986.8184
Zero-point vibrational energy (Hartree): 0.159861
Internal energy at 0 K (Hartree): -423.001334
Internal energy at 298.15 K (Hartree): -422.993571
Enthalpy at 298.15 K (Hartree): -422.992627
Free energy at 298.15 K (Hartree): -423.033078
Heat capacity at 298.15 K (cal/mol K): 31.364
Atomization energy at 0 K (kcal/mol): -1846.1578333781
Atomization energy at 298.15 K (kcal/mol): -1858.17337571
Atomization enthalpy at 298.15 K (kcal/mol): -1868.842283728
Atomization free energy at 298.15 K (kcal/mol): -1716.566557225