Molecule SMILES: O=CCC1C2OC(=O)C12
Rotational constants A, B, C (GHz): 4.09168, 0.91719, 0.87896
Dipole moment mu (Debye): 3.445
Isotropic polarizability alpha (Bohr^3): 66.24
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0405
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1295.86
Zero-point vibrational energy (Hartree): 0.110912
Internal energy at 0 K (Hartree): -457.760601
Internal energy at 298.15 K (Hartree): -457.752568
Enthalpy at 298.15 K (Hartree): -457.751624
Free energy at 298.15 K (Hartree): -457.794852
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1559.1050963461
Atomization energy at 298.15 K (kcal/mol): -1567.396372763
Atomization enthalpy at 298.15 K (kcal/mol): -1575.693296761
Atomization free energy at 298.15 K (kcal/mol): -1457.5728851281