Molecule SMILES: CC1(OC2C(O)C12)C=O
Rotational constants A, B, C (GHz): 3.48828, 1.26262, 1.12489
Dipole moment mu (Debye): 2.0238
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1095.3832
Zero-point vibrational energy (Hartree): 0.13319
Internal energy at 0 K (Hartree): -458.919619
Internal energy at 298.15 K (Hartree): -458.911022
Enthalpy at 298.15 K (Hartree): -458.910077
Free energy at 298.15 K (Hartree): -458.952932
Heat capacity at 298.15 K (cal/mol K): 32.234
Atomization energy at 0 K (kcal/mol): -1658.5477025941
Atomization energy at 298.15 K (kcal/mol): -1668.262169423
Atomization enthalpy at 298.15 K (kcal/mol): -1677.744457922
Atomization free energy at 298.15 K (kcal/mol): -1543.055926162