Molecule SMILES: CC(O)C1C2OC2C1O
Rotational constants A, B, C (GHz): 2.61564, 1.48791, 1.31682
Dipole moment mu (Debye): 3.1204
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1055.8792
Zero-point vibrational energy (Hartree): 0.159011
Internal energy at 0 K (Hartree): -460.121794
Internal energy at 298.15 K (Hartree): -460.113533
Enthalpy at 298.15 K (Hartree): -460.112589
Free energy at 298.15 K (Hartree): -460.154245
Heat capacity at 298.15 K (cal/mol K): 32.68
Atomization energy at 0 K (kcal/mol): -1785.0717147551
Atomization energy at 298.15 K (kcal/mol): -1796.7741300961
Atomization enthalpy at 298.15 K (kcal/mol): -1807.4430381141
Atomization free energy at 298.15 K (kcal/mol): -1655.668063793