Molecule SMILES: OC1C2OC(=O)C12O
Rotational constants A, B, C (GHz): 2.76605, 2.27718, 1.70062
Dipole moment mu (Debye): 3.0986
Isotropic polarizability alpha (Bohr^3): 50.51
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 766.5337
Zero-point vibrational energy (Hartree): 0.082198
Internal energy at 0 K (Hartree): -455.586416
Internal energy at 298.15 K (Hartree): -455.579454
Enthalpy at 298.15 K (Hartree): -455.57851
Free energy at 298.15 K (Hartree): -455.617424
Heat capacity at 298.15 K (cal/mol K): 25.917
Atomization energy at 0 K (kcal/mol): -1217.3172592801
Atomization energy at 298.15 K (kcal/mol): -1223.613684586
Atomization enthalpy at 298.15 K (kcal/mol): -1230.132248078
Atomization free energy at 298.15 K (kcal/mol): -1135.9920928801