Molecule SMILES: OC12C3CC1C(=O)OC23
Rotational constants A, B, C (GHz): 3.0142, 1.55506, 1.49385
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 63.92
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 923.5785
Zero-point vibrational energy (Hartree): 0.113653
Internal energy at 0 K (Hartree): -457.760697
Internal energy at 298.15 K (Hartree): -457.753907
Enthalpy at 298.15 K (Hartree): -457.752963
Free energy at 298.15 K (Hartree): -457.791707
Heat capacity at 298.15 K (cal/mol K): 27.128
Atomization energy at 0 K (kcal/mol): -1559.1653372101
Atomization energy at 298.15 K (kcal/mol): -1568.2366073141
Atomization enthalpy at 298.15 K (kcal/mol): -1576.533531312
Atomization free energy at 298.15 K (kcal/mol): -1455.5993693231