Molecule SMILES: CC1(CO)C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.09292, 1.03364, 1.00257
Dipole moment mu (Debye): 3.7553
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2726
Electronic spatial extent r2 (Bohr^2): 1208.8062
Zero-point vibrational energy (Hartree): 0.134256
Internal energy at 0 K (Hartree): -458.95193
Internal energy at 298.15 K (Hartree): -458.94322
Enthalpy at 298.15 K (Hartree): -458.942276
Free energy at 298.15 K (Hartree): -458.985397
Heat capacity at 298.15 K (cal/mol K): 32.14
Atomization energy at 0 K (kcal/mol): -1678.8231458931
Atomization energy at 298.15 K (kcal/mol): -1688.4667042051
Atomization enthalpy at 298.15 K (kcal/mol): -1697.9496202131
Atomization free energy at 298.15 K (kcal/mol): -1563.428005847