Molecule SMILES: CC12COC(C1)OC2=O
Rotational constants A, B, C (GHz): 2.43733, 1.98372, 1.4951
Dipole moment mu (Debye): 3.8731
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 926.3863
Zero-point vibrational energy (Hartree): 0.137621
Internal energy at 0 K (Hartree): -459.015765
Internal energy at 298.15 K (Hartree): -459.008535
Enthalpy at 298.15 K (Hartree): -459.007591
Free energy at 298.15 K (Hartree): -459.047182
Heat capacity at 298.15 K (cal/mol K): 28.503
Atomization energy at 0 K (kcal/mol): -1718.8801829081
Atomization energy at 298.15 K (kcal/mol): -1729.45245454
Atomization enthalpy at 298.15 K (kcal/mol): -1738.935370548
Atomization free energy at 298.15 K (kcal/mol): -1602.1986494121