Molecule SMILES: CC12C(O)C1C1OCC21
Rotational constants A, B, C (GHz): 2.53399, 1.74404, 1.42819
Dipole moment mu (Debye): 2.7145
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2866
Electronic spatial extent r2 (Bohr^2): 996.9992
Zero-point vibrational energy (Hartree): 0.159874
Internal energy at 0 K (Hartree): -422.960175
Internal energy at 298.15 K (Hartree): -422.9525
Enthalpy at 298.15 K (Hartree): -422.951556
Free energy at 298.15 K (Hartree): -422.99179
Heat capacity at 298.15 K (cal/mol K): 31.091
Atomization energy at 0 K (kcal/mol): -1820.3301904471
Atomization energy at 298.15 K (kcal/mol): -1832.400953571
Atomization enthalpy at 298.15 K (kcal/mol): -1843.069861589
Atomization free energy at 298.15 K (kcal/mol): -1690.657965633