Molecule SMILES: CC1CC(O)(CO1)C=O
Rotational constants A, B, C (GHz): 3.31522, 1.15733, 1.07343
Dipole moment mu (Debye): 1.4255
Isotropic polarizability alpha (Bohr^3): 72.51
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.041
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1186.7572
Zero-point vibrational energy (Hartree): 0.157921
Internal energy at 0 K (Hartree): -460.18158
Internal energy at 298.15 K (Hartree): -460.172626
Enthalpy at 298.15 K (Hartree): -460.171682
Free energy at 298.15 K (Hartree): -460.215464
Heat capacity at 298.15 K (cal/mol K): 33.531
Atomization energy at 0 K (kcal/mol): -1822.5879678291
Atomization energy at 298.15 K (kcal/mol): -1833.855519433
Atomization enthalpy at 298.15 K (kcal/mol): -1844.524427451
Atomization free energy at 298.15 K (kcal/mol): -1694.083537264