Molecule SMILES: CC12OC(C)(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.51964, 1.70419, 1.42146
Dipole moment mu (Debye): 2.0538
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1000.8873
Zero-point vibrational energy (Hartree): 0.133361
Internal energy at 0 K (Hartree): -421.816866
Internal energy at 298.15 K (Hartree): -421.808323
Enthalpy at 298.15 K (Hartree): -421.807379
Free energy at 298.15 K (Hartree): -421.849662
Heat capacity at 298.15 K (cal/mol K): 32.205
Atomization energy at 0 K (kcal/mol): -1730.7451230801
Atomization energy at 298.15 K (kcal/mol): -1740.494102904
Atomization enthalpy at 298.15 K (kcal/mol): -1749.977018912
Atomization free energy at 298.15 K (kcal/mol): -1615.1849481671