Molecule SMILES: CC12OC1C(O)CC2O
Rotational constants A, B, C (GHz): 2.61025, 1.46308, 1.10996
Dipole moment mu (Debye): 1.0755
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1129.7584
Zero-point vibrational energy (Hartree): 0.158474
Internal energy at 0 K (Hartree): -460.157619
Internal energy at 298.15 K (Hartree): -460.148759
Enthalpy at 298.15 K (Hartree): -460.147815
Free energy at 298.15 K (Hartree): -460.190933
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1807.5522246801
Atomization energy at 298.15 K (kcal/mol): -1818.8787621301
Atomization enthalpy at 298.15 K (kcal/mol): -1829.547670148
Atomization free energy at 298.15 K (kcal/mol): -1678.690113985