Molecule SMILES: CC1OC2C(O)C12C=O
Rotational constants A, B, C (GHz): 2.39348, 1.43368, 1.21935
Dipole moment mu (Debye): 2.6191
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1088.2558
Zero-point vibrational energy (Hartree): 0.133591
Internal energy at 0 K (Hartree): -458.925972
Internal energy at 298.15 K (Hartree): -458.917297
Enthalpy at 298.15 K (Hartree): -458.916353
Free energy at 298.15 K (Hartree): -458.959177
Heat capacity at 298.15 K (cal/mol K): 32.137
Atomization energy at 0 K (kcal/mol): -1662.5342672711
Atomization energy at 298.15 K (kcal/mol): -1672.1997883981
Atomization enthalpy at 298.15 K (kcal/mol): -1681.6827044061
Atomization free energy at 298.15 K (kcal/mol): -1546.974719867