Molecule SMILES: CC12OC(CC1=O)C2O
Rotational constants A, B, C (GHz): 2.05652, 1.81929, 1.62555
Dipole moment mu (Debye): 2.9545
Isotropic polarizability alpha (Bohr^3): 67.67
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 958.2751
Zero-point vibrational energy (Hartree): 0.134556
Internal energy at 0 K (Hartree): -458.960704
Internal energy at 298.15 K (Hartree): -458.952412
Enthalpy at 298.15 K (Hartree): -458.951468
Free energy at 298.15 K (Hartree): -458.993297
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1684.3289098591
Atomization energy at 298.15 K (kcal/mol): -1694.234766933
Atomization enthalpy at 298.15 K (kcal/mol): -1703.717682941
Atomization free energy at 298.15 K (kcal/mol): -1568.3853269471