Molecule SMILES: CC1OC1C(=O)CC=O
Rotational constants A, B, C (GHz): 3.0776, 0.90572, 0.85177
Dipole moment mu (Debye): 1.9263
Isotropic polarizability alpha (Bohr^3): 71.33
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1402.952
Zero-point vibrational energy (Hartree): 0.131939
Internal energy at 0 K (Hartree): -458.964225
Internal energy at 298.15 K (Hartree): -458.954662
Enthalpy at 298.15 K (Hartree): -458.953718
Free energy at 298.15 K (Hartree): -459.000496
Heat capacity at 298.15 K (cal/mol K): 32.92
Atomization energy at 0 K (kcal/mol): -1686.5383690481
Atomization energy at 298.15 K (kcal/mol): -1695.646662183
Atomization enthalpy at 298.15 K (kcal/mol): -1705.129578191
Atomization free energy at 298.15 K (kcal/mol): -1572.9027642381