Molecule SMILES: COC1CC2C(C=O)C12
Rotational constants A, B, C (GHz): 2.44536, 1.28721, 0.99751
Dipole moment mu (Debye): 4.3196
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1243.0195
Zero-point vibrational energy (Hartree): 0.158128
Internal energy at 0 K (Hartree): -422.991574
Internal energy at 298.15 K (Hartree): -422.98274
Enthalpy at 298.15 K (Hartree): -422.981795
Free energy at 298.15 K (Hartree): -423.025627
Heat capacity at 298.15 K (cal/mol K): 32.345
Atomization energy at 0 K (kcal/mol): -1840.0333455381
Atomization energy at 298.15 K (kcal/mol): -1851.376825731
Atomization enthalpy at 298.15 K (kcal/mol): -1862.04510624
Atomization free energy at 298.15 K (kcal/mol): -1711.8909876661