Molecule SMILES: CC1(O)C2OCC(=O)C12
Rotational constants A, B, C (GHz): 2.69382, 1.42196, 1.23796
Dipole moment mu (Debye): 2.8692
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1060.7145
Zero-point vibrational energy (Hartree): 0.133868
Internal energy at 0 K (Hartree): -458.959514
Internal energy at 298.15 K (Hartree): -458.950971
Enthalpy at 298.15 K (Hartree): -458.950026
Free energy at 298.15 K (Hartree): -458.99255
Heat capacity at 298.15 K (cal/mol K): 32.052
Atomization energy at 0 K (kcal/mol): -1683.5821741491
Atomization energy at 298.15 K (kcal/mol): -1693.330526464
Atomization enthalpy at 298.15 K (kcal/mol): -1702.812814963
Atomization free energy at 298.15 K (kcal/mol): -1567.916577724