Molecule SMILES: CC(C=O)C1OC1CO
Rotational constants A, B, C (GHz): 2.58952, 0.98848, 0.8306
Dipole moment mu (Debye): 2.5603
Isotropic polarizability alpha (Bohr^3): 72.16
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1430.0538
Zero-point vibrational energy (Hartree): 0.156001
Internal energy at 0 K (Hartree): -460.143475
Internal energy at 298.15 K (Hartree): -460.133362
Enthalpy at 298.15 K (Hartree): -460.132418
Free energy at 298.15 K (Hartree): -460.179974
Heat capacity at 298.15 K (cal/mol K): 35.226
Atomization energy at 0 K (kcal/mol): -1798.6767373841
Atomization energy at 298.15 K (kcal/mol): -1809.217006057
Atomization enthalpy at 298.15 K (kcal/mol): -1819.885914075
Atomization free energy at 298.15 K (kcal/mol): -1671.8132428541