Molecule SMILES: CC1(C)C(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.34048, 1.44695, 1.19777
Dipole moment mu (Debye): 5.0168
Isotropic polarizability alpha (Bohr^3): 69.04
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1101.203
Zero-point vibrational energy (Hartree): 0.133009
Internal energy at 0 K (Hartree): -458.999505
Internal energy at 298.15 K (Hartree): -458.990279
Enthalpy at 298.15 K (Hartree): -458.989335
Free energy at 298.15 K (Hartree): -459.033715
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1708.6768865681
Atomization energy at 298.15 K (kcal/mol): -1717.996650236
Atomization enthalpy at 298.15 K (kcal/mol): -1727.479566244
Atomization free energy at 298.15 K (kcal/mol): -1593.747985709