Molecule SMILES: CC(C=O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.49542, 0.92538, 0.87245
Dipole moment mu (Debye): 2.9568
Isotropic polarizability alpha (Bohr^3): 72.07
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1373.777
Zero-point vibrational energy (Hartree): 0.156365
Internal energy at 0 K (Hartree): -460.144251
Internal energy at 298.15 K (Hartree): -460.134422
Enthalpy at 298.15 K (Hartree): -460.133478
Free energy at 298.15 K (Hartree): -460.180032
Heat capacity at 298.15 K (cal/mol K): 34.876
Atomization energy at 0 K (kcal/mol): -1799.1636843681
Atomization energy at 298.15 K (kcal/mol): -1809.882165597
Atomization enthalpy at 298.15 K (kcal/mol): -1820.551073615
Atomization free energy at 298.15 K (kcal/mol): -1671.8496383761