Molecule SMILES: CC1CC2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.21392, 1.73342, 1.26381
Dipole moment mu (Debye): 3.7287
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1063.2722
Zero-point vibrational energy (Hartree): 0.158212
Internal energy at 0 K (Hartree): -422.995154
Internal energy at 298.15 K (Hartree): -422.986737
Enthalpy at 298.15 K (Hartree): -422.985793
Free energy at 298.15 K (Hartree): -423.028713
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1842.2798277581
Atomization energy at 298.15 K (kcal/mol): -1853.884979204
Atomization enthalpy at 298.15 K (kcal/mol): -1864.5538872221
Atomization free energy at 298.15 K (kcal/mol): -1713.82748044