Molecule SMILES: CC1C(C=O)C2OC12C
Rotational constants A, B, C (GHz): 3.14866, 1.20655, 1.02311
Dipole moment mu (Debye): 3.5047
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1213.6364
Zero-point vibrational energy (Hartree): 0.15647
Internal energy at 0 K (Hartree): -423.006151
Internal energy at 298.15 K (Hartree): -422.996877
Enthalpy at 298.15 K (Hartree): -422.995933
Free energy at 298.15 K (Hartree): -423.040443
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1849.1805442311
Atomization energy at 298.15 K (kcal/mol): -1860.247920464
Atomization enthalpy at 298.15 K (kcal/mol): -1870.916828482
Atomization free energy at 298.15 K (kcal/mol): -1721.18816101