Molecule SMILES: CC12COC(C)(O1)C=C2
Rotational constants A, B, C (GHz): 3.06405, 1.57845, 1.49722
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 996.063
Zero-point vibrational energy (Hartree): 0.158478
Internal energy at 0 K (Hartree): -423.035197
Internal energy at 298.15 K (Hartree): -423.027204
Enthalpy at 298.15 K (Hartree): -423.02626
Free energy at 298.15 K (Hartree): -423.066933
Heat capacity at 298.15 K (cal/mol K): 32.31
Atomization energy at 0 K (kcal/mol): -1867.4071706451
Atomization energy at 298.15 K (kcal/mol): -1879.278385907
Atomization enthalpy at 298.15 K (kcal/mol): -1889.947293925
Atomization free energy at 298.15 K (kcal/mol): -1737.81087442