Molecule SMILES: CC1C2OC(C=O)C12C
Rotational constants A, B, C (GHz): 2.22342, 1.50747, 1.28622
Dipole moment mu (Debye): 3.8864
Isotropic polarizability alpha (Bohr^3): 76.39
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1105.5973
Zero-point vibrational energy (Hartree): 0.156501
Internal energy at 0 K (Hartree): -422.991735
Internal energy at 298.15 K (Hartree): -422.982601
Enthalpy at 298.15 K (Hartree): -422.981657
Free energy at 298.15 K (Hartree): -423.025371
Heat capacity at 298.15 K (cal/mol K): 33.666
Atomization energy at 0 K (kcal/mol): -1840.1343744871
Atomization energy at 298.15 K (kcal/mol): -1851.28960198
Atomization enthalpy at 298.15 K (kcal/mol): -1861.958509998
Atomization free energy at 298.15 K (kcal/mol): -1711.730345362