Molecule SMILES: CC1C(=O)C2COC12C
Rotational constants A, B, C (GHz): 2.23198, 1.64748, 1.32779
Dipole moment mu (Debye): 2.3456
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1067.5044
Zero-point vibrational energy (Hartree): 0.157352
Internal energy at 0 K (Hartree): -423.021275
Internal energy at 298.15 K (Hartree): -423.012396
Enthalpy at 298.15 K (Hartree): -423.011452
Free energy at 298.15 K (Hartree): -423.054718
Heat capacity at 298.15 K (cal/mol K): 33.143
Atomization energy at 0 K (kcal/mol): -1858.6709903471
Atomization energy at 298.15 K (kcal/mol): -1869.9862326351
Atomization enthalpy at 298.15 K (kcal/mol): -1880.655140653
Atomization free energy at 298.15 K (kcal/mol): -1730.145851985