Molecule SMILES: CC12OC1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.99205, 1.48355, 1.1817
Dipole moment mu (Debye): 3.9727
Isotropic polarizability alpha (Bohr^3): 66.99
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1046.5447
Zero-point vibrational energy (Hartree): 0.109866
Internal energy at 0 K (Hartree): -457.708789
Internal energy at 298.15 K (Hartree): -457.700705
Enthalpy at 298.15 K (Hartree): -457.699761
Free energy at 298.15 K (Hartree): -457.741482
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1526.5926000381
Atomization energy at 298.15 K (kcal/mol): -1534.8518734961
Atomization enthalpy at 298.15 K (kcal/mol): -1543.1487974941
Atomization free energy at 298.15 K (kcal/mol): -1424.0827297981