Molecule SMILES: CC12OC1C(=O)CC2O
Rotational constants A, B, C (GHz): 2.61937, 1.5324, 1.14981
Dipole moment mu (Debye): 2.0612
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0341
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1074.7514
Zero-point vibrational energy (Hartree): 0.134669
Internal energy at 0 K (Hartree): -458.975249
Internal energy at 298.15 K (Hartree): -458.966894
Enthalpy at 298.15 K (Hartree): -458.96595
Free energy at 298.15 K (Hartree): -459.008178
Heat capacity at 298.15 K (cal/mol K): 31.698
Atomization energy at 0 K (kcal/mol): -1693.4560282641
Atomization energy at 298.15 K (kcal/mol): -1703.322352271
Atomization enthalpy at 298.15 K (kcal/mol): -1712.805268279
Atomization free energy at 298.15 K (kcal/mol): -1577.723288376