Molecule SMILES: CC12OC3CC1C2O3
Rotational constants A, B, C (GHz): 3.91426, 2.22633, 2.19336
Dipole moment mu (Debye): 1.7637
Isotropic polarizability alpha (Bohr^3): 62.3
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0986
HOMO-LUMO gap (Hartree): 0.3344
Electronic spatial extent r2 (Bohr^2): 722.6692
Zero-point vibrational energy (Hartree): 0.132349
Internal energy at 0 K (Hartree): -383.735511
Internal energy at 298.15 K (Hartree): -383.729498
Enthalpy at 298.15 K (Hartree): -383.728554
Free energy at 298.15 K (Hartree): -383.765284
Heat capacity at 298.15 K (cal/mol K): 24.602
Atomization energy at 0 K (kcal/mol): -1583.542179333
Atomization energy at 298.15 K (kcal/mol): -1593.989576674
Atomization enthalpy at 298.15 K (kcal/mol): -1602.880124186
Atomization free energy at 298.15 K (kcal/mol): -1475.212163118