Molecule SMILES: CC(C(O)C=O)C1CO1
Rotational constants A, B, C (GHz): 2.83892, 1.05017, 0.85285
Dipole moment mu (Debye): 3.8677
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1365.3151
Zero-point vibrational energy (Hartree): 0.155842
Internal energy at 0 K (Hartree): -460.141681
Internal energy at 298.15 K (Hartree): -460.131843
Enthalpy at 298.15 K (Hartree): -460.130898
Free energy at 298.15 K (Hartree): -460.177303
Heat capacity at 298.15 K (cal/mol K): 35.016
Atomization energy at 0 K (kcal/mol): -1797.5509862381
Atomization energy at 298.15 K (kcal/mol): -1808.2638198861
Atomization enthalpy at 298.15 K (kcal/mol): -1818.9321003951
Atomization free energy at 298.15 K (kcal/mol): -1670.137166315