Molecule SMILES: OC(C=O)C1CC2OC12
Rotational constants A, B, C (GHz): 3.64983, 1.07537, 0.92717
Dipole moment mu (Debye): 2.563
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0388
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1238.3653
Zero-point vibrational energy (Hartree): 0.134152
Internal energy at 0 K (Hartree): -458.922495
Internal energy at 298.15 K (Hartree): -458.914163
Enthalpy at 298.15 K (Hartree): -458.913219
Free energy at 298.15 K (Hartree): -458.956104
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1660.3524184781
Atomization energy at 298.15 K (kcal/mol): -1670.233175192
Atomization enthalpy at 298.15 K (kcal/mol): -1679.7160912
Atomization free energy at 298.15 K (kcal/mol): -1545.04638471