Molecule SMILES: CC(O)C(C=O)C1CO1
Rotational constants A, B, C (GHz): 2.20424, 1.29636, 0.91002
Dipole moment mu (Debye): 2.5049
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1299.2835
Zero-point vibrational energy (Hartree): 0.15589
Internal energy at 0 K (Hartree): -460.140254
Internal energy at 298.15 K (Hartree): -460.130325
Enthalpy at 298.15 K (Hartree): -460.129381
Free energy at 298.15 K (Hartree): -460.175751
Heat capacity at 298.15 K (cal/mol K): 35.37
Atomization energy at 0 K (kcal/mol): -1796.6555308951
Atomization energy at 298.15 K (kcal/mol): -1807.3112612241
Atomization enthalpy at 298.15 K (kcal/mol): -1817.9801692421
Atomization free energy at 298.15 K (kcal/mol): -1669.1632723471