Molecule SMILES: CC(=O)C1OCC1CO
Rotational constants A, B, C (GHz): 2.34183, 1.24417, 0.94748
Dipole moment mu (Debye): 2.5915
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1279.8198
Zero-point vibrational energy (Hartree): 0.156567
Internal energy at 0 K (Hartree): -460.151231
Internal energy at 298.15 K (Hartree): -460.141284
Enthalpy at 298.15 K (Hartree): -460.14034
Free energy at 298.15 K (Hartree): -460.187505
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1803.5436971881
Atomization energy at 298.15 K (kcal/mol): -1814.188132355
Atomization enthalpy at 298.15 K (kcal/mol): -1824.857040373
Atomization free energy at 298.15 K (kcal/mol): -1676.539013133